MMsINC Database Search


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MMsINC code: MMs00870959

Type: Neutral
Formula: C₂₄H₁₈ClNO₃

SMILES:

Clc1cc(ccc1)CN1Cc2c3OC(=O)C=C(c3ccc2OC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.393 kcal/mol

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

Topological Properties
Globularity: 0.0560952	Sterimol/B1: 2.86992	Sterimol/B2: 3.90264	Sterimol/B3: 5.06177
Sterimol/B4: 7.31991	Sterimol/L: 19.0525

Surface and Volume Properties
Accessible surface: 658.043	Positive charged surface: 349.88	Negative charged surface: 308.163	Volume: 371
Hydrophobic surface: 564.253	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.