MMsINC Database Search


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MMsINC code: MMs02703208

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1cc(cc(OC)c1OCC)\C=C(\C#N)/c1ccc(cc1)C

InChI:

InChI=1/C19H18ClNO2/c1-4-23-19-17(20)10-14(11-18(19)22-3)9-16(12-21)15-7-5-13(2)6-8-15/h5-11H,4H2,1-3H3/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.504 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -5.6553	SlogP: 5.1199	Reactive groups: 0

Topological Properties
Globularity: 0.136798	Sterimol/B1: 2.4074	Sterimol/B2: 3.2627	Sterimol/B3: 4.43456
Sterimol/B4: 8.68196	Sterimol/L: 13.5508

Surface and Volume Properties
Accessible surface: 574.395	Positive charged surface: 361.262	Negative charged surface: 213.134	Volume: 320.125
Hydrophobic surface: 466.588	Hydrophilic surface: 107.807

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.