MMsINC Database Search


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MMsINC code: MMs03093976

Type: Neutral
Formula: C₂₀H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)-c1[nH]c(-c2ccccc2)c(C(OC)=O)c1C(OC)=O

InChI:

InChI=1/C20H16ClNO4/c1-25-19(23)15-16(20(24)26-2)18(13-8-10-14(21)11-9-13)22-17(15)12-6-4-3-5-7-12/h3-11,22H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3316 kcal/mol

Physical Properties
Molecular Weight: 369.804 g/mol	logS: -6.11621	SlogP: 4.5753	Reactive groups: 0

Topological Properties
Globularity: 0.0768319	Sterimol/B1: 2.35392	Sterimol/B2: 2.47088	Sterimol/B3: 4.19577
Sterimol/B4: 8.49844	Sterimol/L: 16.3866

Surface and Volume Properties
Accessible surface: 619.405	Positive charged surface: 339.765	Negative charged surface: 279.64	Volume: 336.125
Hydrophobic surface: 535.085	Hydrophilic surface: 84.32

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

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.