MMsINC Database Search


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MMsINC code: MMs01493250

Type: Neutral
Formula: C₂₁H₁₈ClNO₄

SMILES:

Clc1ccccc1COC(=O)C(NC(=O)c1occc1)Cc1ccccc1

InChI:

InChI=1/C21H18ClNO4/c22-17-10-5-4-9-16(17)14-27-21(25)18(13-15-7-2-1-3-8-15)23-20(24)19-11-6-12-26-19/h1-12,18H,13-14H2,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1232 kcal/mol

Physical Properties
Molecular Weight: 383.831 g/mol	logS: -6.02231	SlogP: 4.28387	Reactive groups: 0

Topological Properties
Globularity: 0.0343883	Sterimol/B1: 2.59872	Sterimol/B2: 3.18722	Sterimol/B3: 3.29003
Sterimol/B4: 9.04725	Sterimol/L: 17.8534

Surface and Volume Properties
Accessible surface: 633.53	Positive charged surface: 314.728	Negative charged surface: 318.801	Volume: 352
Hydrophobic surface: 565.549	Hydrophilic surface: 67.981

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

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.