MMsINC Database Search


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MMsINC code: MMs00617301

Type: Neutral
Formula: C₂₀H₁₆ClNO

SMILES:

Clc1ccccc1\C=C/1\CCc2c([nH]c3c2cc(cc3)C)C\1=O

InChI:

InChI=1/C20H16ClNO/c1-12-6-9-18-16(10-12)15-8-7-14(20(23)19(15)22-18)11-13-4-2-3-5-17(13)21/h2-6,9-11,22H,7-8H2,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.113 kcal/mol

Physical Properties
Molecular Weight: 321.807 g/mol	logS: -5.68992	SlogP: 5.34219	Reactive groups: 1

Topological Properties
Globularity: 0.0559631	Sterimol/B1: 2.26405	Sterimol/B2: 3.8245	Sterimol/B3: 4.4221
Sterimol/B4: 7.25353	Sterimol/L: 16.0573

Surface and Volume Properties
Accessible surface: 554.473	Positive charged surface: 286.245	Negative charged surface: 263.582	Volume: 306.25
Hydrophobic surface: 484.744	Hydrophilic surface: 69.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.