MMsINC Database Search


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MMsINC code: MMs00870762

Type: Neutral
Formula: C₂₄H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)CN1Cc2c3OC(=O)C=C(c3ccc2OC1)c1ccccc1

InChI:

InChI=1/C24H18ClNO3/c25-18-8-6-16(7-9-18)13-26-14-21-22(28-15-26)11-10-19-20(12-23(27)29-24(19)21)17-4-2-1-3-5-17/h1-12H,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.021 kcal/mol

Physical Properties
Molecular Weight: 403.865 g/mol	logS: -6.82685	SlogP: 5.39289	Reactive groups: 0

Topological Properties
Globularity: 0.0526323	Sterimol/B1: 2.83253	Sterimol/B2: 3.86276	Sterimol/B3: 3.93956
Sterimol/B4: 7.3377	Sterimol/L: 20.1271

Surface and Volume Properties
Accessible surface: 659.337	Positive charged surface: 350.026	Negative charged surface: 309.31	Volume: 372.5
Hydrophobic surface: 565.547	Hydrophilic surface: 93.79

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.