MMsINC Database Search


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MMsINC code: MMs02107231

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cc1C(OC)=O)cccc2

InChI:

InChI=1/C17H14ClNO2/c1-21-17(20)16-10-13-4-2-3-5-15(13)19(16)11-12-6-8-14(18)9-7-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5656 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -4.60563	SlogP: 4.396	Reactive groups: 0

Topological Properties
Globularity: 0.12704	Sterimol/B1: 2.5146	Sterimol/B2: 3.277	Sterimol/B3: 4.39224
Sterimol/B4: 8.98612	Sterimol/L: 12.5998

Surface and Volume Properties
Accessible surface: 504.054	Positive charged surface: 261.01	Negative charged surface: 237.631	Volume: 281.5
Hydrophobic surface: 454.009	Hydrophilic surface: 50.045

Pharmacophoric Properties
Hydrogen bond donors: 0	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.