MMsINC Database Search


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MMsINC code: MMs00143295

Type: Neutral
Formula: C₂₁H₁₈ClNO₂

SMILES:

Clc1cc(OCC(=O)NC(c2ccccc2)c2ccccc2)ccc1

InChI:

InChI=1/C21H18ClNO2/c22-18-12-7-13-19(14-18)25-15-20(24)23-21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-14,21H,15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4247 kcal/mol

Physical Properties
Molecular Weight: 351.833 g/mol	logS: -5.87792	SlogP: 4.7201	Reactive groups: 0

Topological Properties
Globularity: 0.103842	Sterimol/B1: 2.25341	Sterimol/B2: 3.92199	Sterimol/B3: 4.31306
Sterimol/B4: 9.11825	Sterimol/L: 16.2917

Surface and Volume Properties
Accessible surface: 631.913	Positive charged surface: 308	Negative charged surface: 323.913	Volume: 338.125
Hydrophobic surface: 588.036	Hydrophilic surface: 43.877

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.