MMsINC Database Search


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MMsINC code: MMs00578921

Type: Neutral
Formula: C₁₅H₁₆ClNO

SMILES:

Clc1cc2c([nH]cc2C2CCC(CC2=O)C)cc1

InChI:

InChI=1/C15H16ClNO/c1-9-2-4-11(15(18)6-9)13-8-17-14-5-3-10(16)7-12(13)14/h3,5,7-9,11,17H,2,4,6H2,1H3/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9437 kcal/mol

Physical Properties
Molecular Weight: 261.752 g/mol	logS: -4.11475	SlogP: 4.294	Reactive groups: 0

Topological Properties
Globularity: 0.0947731	Sterimol/B1: 3.33473	Sterimol/B2: 3.48769	Sterimol/B3: 3.95103
Sterimol/B4: 6.12001	Sterimol/L: 13.3705

Surface and Volume Properties
Accessible surface: 468.546	Positive charged surface: 253.212	Negative charged surface: 211.28	Volume: 250.25
Hydrophobic surface: 378.89	Hydrophilic surface: 89.656

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

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.