MMsINC Database Search


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MMsINC code: MMs01887142

Type: Neutral
Formula: C₂₄H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)COc1ccc(cc1)\C=C/1\C(=NOC\1=O)c1ccc(cc1)C

InChI:

InChI=1/C24H18ClNO3/c1-16-2-8-19(9-3-16)23-22(24(27)29-26-23)14-17-6-12-21(13-7-17)28-15-18-4-10-20(25)11-5-18/h2-14H,15H2,1H3/b22-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.961 kcal/mol

Physical Properties
Molecular Weight: 403.865 g/mol	logS: -8.0835	SlogP: 5.83832	Reactive groups: 0

Topological Properties
Globularity: 0.0222624	Sterimol/B1: 2.3196	Sterimol/B2: 2.98715	Sterimol/B3: 3.7312
Sterimol/B4: 7.12562	Sterimol/L: 23.0887

Surface and Volume Properties
Accessible surface: 679.486	Positive charged surface: 330.071	Negative charged surface: 349.415	Volume: 375
Hydrophobic surface: 602.964	Hydrophilic surface: 76.522

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: 1

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Ions/Tautomers related molecules: no related molecules available.