MMsINC Database Search


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MMsINC code: MMs00136816

Type: Neutral
Formula: C₁₇H₁₆ClNO

SMILES:

Clc1ccc(cc1)Cn1c2c(cccc2)c(CO)c1C

InChI:

InChI=1/C17H16ClNO/c1-12-16(11-20)15-4-2-3-5-17(15)19(12)10-13-6-8-14(18)9-7-13/h2-9,20H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7981 kcal/mol

Physical Properties
Molecular Weight: 285.774 g/mol	logS: -4.15539	SlogP: 4.67652	Reactive groups: 0

Topological Properties
Globularity: 0.137946	Sterimol/B1: 2.14202	Sterimol/B2: 3.13147	Sterimol/B3: 4.93224
Sterimol/B4: 8.48285	Sterimol/L: 13.6867

Surface and Volume Properties
Accessible surface: 507.332	Positive charged surface: 261.109	Negative charged surface: 240.659	Volume: 277.875
Hydrophobic surface: 433.314	Hydrophilic surface: 74.018

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.