MMsINC Database Search


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MMsINC code: MMs00725135

Type: Neutral
Formula: C₂₃H₂₅ClO₅

SMILES:

Clc1ccc(cc1)C(C(C(=O)c1ccccc1)C(C)C)C(C(OC)=O)C(OC)=O

InChI:

InChI=1/C23H25ClO5/c1-14(2)18(21(25)16-8-6-5-7-9-16)19(15-10-12-17(24)13-11-15)20(22(26)28-3)23(27)29-4/h5-14,18-20H,1-4H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.108 kcal/mol

Physical Properties
Molecular Weight: 416.901 g/mol	logS: -5.81496	SlogP: 4.5409	Reactive groups: 0

Topological Properties
Globularity: 0.313142	Sterimol/B1: 1.99761	Sterimol/B2: 3.45626	Sterimol/B3: 7.40232
Sterimol/B4: 7.80097	Sterimol/L: 14.5668

Surface and Volume Properties
Accessible surface: 624.079	Positive charged surface: 383.145	Negative charged surface: 240.934	Volume: 390.25
Hydrophobic surface: 534.032	Hydrophilic surface: 90.047

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.