MMsINC Database Search


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MMsINC code: MMs00118908

Type: Neutral
Formula: C₁₈H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)C=1OC(=O)/C(/N=1)=C\c1cc(ccc1C)C

InChI:

InChI=1/C18H14ClNO2/c1-11-3-4-12(2)14(9-11)10-16-18(21)22-17(20-16)13-5-7-15(19)8-6-13/h3-10H,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9037 kcal/mol

Physical Properties
Molecular Weight: 311.768 g/mol	logS: -6.73914	SlogP: 4.30134	Reactive groups: 0

Topological Properties
Globularity: 0.0290499	Sterimol/B1: 2.05641	Sterimol/B2: 2.2771	Sterimol/B3: 3.40422
Sterimol/B4: 7.68119	Sterimol/L: 17.5316

Surface and Volume Properties
Accessible surface: 549.544	Positive charged surface: 279.276	Negative charged surface: 270.268	Volume: 291.625
Hydrophobic surface: 484.698	Hydrophilic surface: 64.846

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.