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PUBCHEM-ZINC00638627

MMsINC code: MMs02717537

Type: Ionized
Formula: C₂₈H₂₃ClNO₆-

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(OCC(C(=O)[O-])c2ccccc2
)=O)c1C

InChI:

InChI=1/C28H24ClNO6/c1-17-22(15-26(31)36-16-24(28(33)34)18-6-4-3-5-7-18)23-14-21(35-2)12-13-25(23)30(17)27(32)19-8-10-20(29)11-9-19/h3-14,24H,15-16H2,1-2H3,(H,33,34)/p-1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.618 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 504.946 g/mol	logS: -7.22548	SlogP: 3.91959	Reactive groups: 1

Topological Properties
Globularity: 0.062386	Sterimol/B1: 3.98499	Sterimol/B2: 4.68402	Sterimol/B3: 6.0866
Sterimol/B4: 10.8588	Sterimol/L: 18.9655

Surface and Volume Properties
Accessible surface: 809.084	Positive charged surface: 423.833	Negative charged surface: 381.35	Volume: 465.375
Hydrophobic surface: 668.82	Hydrophilic surface: 140.264

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02717536
PUBCHEM-ZINC00638627