MMsINC Database Search


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MMsINC code: MMs02093608

Type: Neutral
Formula: C₁₇H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)Cn1cc(c2c1cccc2)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7727 kcal/mol

Physical Properties
Molecular Weight: 299.757 g/mol	logS: -4.45271	SlogP: 4.396	Reactive groups: 0

Topological Properties
Globularity: 0.112137	Sterimol/B1: 2.59289	Sterimol/B2: 4.08126	Sterimol/B3: 4.23921
Sterimol/B4: 8.38385	Sterimol/L: 14.5778

Surface and Volume Properties
Accessible surface: 532.079	Positive charged surface: 285.127	Negative charged surface: 240.976	Volume: 281.25
Hydrophobic surface: 471.664	Hydrophilic surface: 60.415

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.