MMsINC Database Search


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MMsINC code: MMs02859403

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)Cc1c2c(cc(OC)c(OC)c2)c(nc1)C

InChI:

InChI=1/C19H18ClNO2/c1-12-16-9-18(22-2)19(23-3)10-17(16)14(11-21-12)8-13-4-6-15(20)7-5-13/h4-7,9-11H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.32 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -4.95599	SlogP: 4.80459	Reactive groups: 0

Topological Properties
Globularity: 0.141323	Sterimol/B1: 2.42937	Sterimol/B2: 4.08986	Sterimol/B3: 4.70206
Sterimol/B4: 9.33412	Sterimol/L: 14.5841

Surface and Volume Properties
Accessible surface: 559.405	Positive charged surface: 355.543	Negative charged surface: 194.214	Volume: 311.875
Hydrophobic surface: 530.338	Hydrophilic surface: 29.067

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.