MMsINC Database Search


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MMsINC code: MMs02097344

Type: Neutral
Formula: C₁₆H₁₂ClNO₂

SMILES:

Clc1cc(ccc1)CN1C(=O)Cc2c(cccc2)C1=O

InChI:

InChI=1/C16H12ClNO2/c17-13-6-3-4-11(8-13)10-18-15(19)9-12-5-1-2-7-14(12)16(18)20/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4043 kcal/mol

Physical Properties
Molecular Weight: 285.73 g/mol	logS: -4.49839	SlogP: 3.33147	Reactive groups: 0

Topological Properties
Globularity: 0.119759	Sterimol/B1: 2.93947	Sterimol/B2: 3.92089	Sterimol/B3: 4.67088
Sterimol/B4: 4.77493	Sterimol/L: 14.001

Surface and Volume Properties
Accessible surface: 486.437	Positive charged surface: 240.515	Negative charged surface: 245.922	Volume: 257.625
Hydrophobic surface: 426.392	Hydrophilic surface: 60.045

Pharmacophoric Properties
Hydrogen bond donors: 0	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.