MMsINC Database Search


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MMsINC code: MMs00871214

Type: Neutral
Formula: C₂₃H₁₈ClNO₃

SMILES:

Clc1cc(ccc1)CN1Cc2c(OC1)c(c1OC(=O)c3c(-c1c2)cccc3)C

InChI:

InChI=1/C23H18ClNO3/c1-14-21-16(12-25(13-27-21)11-15-5-4-6-17(24)9-15)10-20-18-7-2-3-8-19(18)23(26)28-22(14)20/h2-10H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.929 kcal/mol

Physical Properties
Molecular Weight: 391.854 g/mol	logS: -7.13039	SlogP: 5.73292	Reactive groups: 0

Topological Properties
Globularity: 0.0530695	Sterimol/B1: 1.969	Sterimol/B2: 3.3545	Sterimol/B3: 5.56069
Sterimol/B4: 8.07131	Sterimol/L: 18.3886

Surface and Volume Properties
Accessible surface: 626.394	Positive charged surface: 336.119	Negative charged surface: 280.424	Volume: 357.625
Hydrophobic surface: 544.314	Hydrophilic surface: 82.08

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: 0

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Ions/Tautomers related molecules: no related molecules available.