MMsINC Database Search


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MMsINC code: MMs00486738

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)CCn1c2c(cc(O)cc2)c(C(=O)C)c1C

InChI:

InChI=1/C19H18ClNO2/c1-12-19(13(2)22)17-11-16(23)7-8-18(17)21(12)10-9-14-3-5-15(20)6-4-14/h3-8,11,23H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.819 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -4.39616	SlogP: 5.02039	Reactive groups: 0

Topological Properties
Globularity: 0.0442685	Sterimol/B1: 2.30384	Sterimol/B2: 2.48119	Sterimol/B3: 4.03816
Sterimol/B4: 8.37717	Sterimol/L: 16.1222

Surface and Volume Properties
Accessible surface: 575.585	Positive charged surface: 283.716	Negative charged surface: 287.401	Volume: 315.75
Hydrophobic surface: 484.72	Hydrophilic surface: 90.865

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

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Ions/Tautomers related molecules: no related molecules available.