MMsINC Database Search


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MMsINC code: MMs02102233

Type: Neutral
Formula: C₂₀H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)CNC(=O)C1Oc2c(C1)c1c(cc2)cccc1

InChI:

InChI=1/C20H16ClNO2/c21-15-8-5-13(6-9-15)12-22-20(23)19-11-17-16-4-2-1-3-14(16)7-10-18(17)24-19/h1-10,19H,11-12H2,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1998 kcal/mol

Physical Properties
Molecular Weight: 337.806 g/mol	logS: -6.17177	SlogP: 4.37947	Reactive groups: 0

Topological Properties
Globularity: 0.0642087	Sterimol/B1: 2.80761	Sterimol/B2: 3.06241	Sterimol/B3: 4.38363
Sterimol/B4: 7.08926	Sterimol/L: 16.9254

Surface and Volume Properties
Accessible surface: 594.646	Positive charged surface: 298.158	Negative charged surface: 285.417	Volume: 313.625
Hydrophobic surface: 530.623	Hydrophilic surface: 64.023

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.