MMsINC Database Search


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MMsINC code: MMs00701644

Type: Neutral
Formula: C₂₅H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)c1ccc(cc1)C)=O

InChI:

InChI=1/C25H18ClNO3/c1-16-6-8-18(9-7-16)24(28)15-30-25(29)21-14-23(17-10-12-19(26)13-11-17)27-22-5-3-2-4-20(21)22/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.476 kcal/mol

Physical Properties
Molecular Weight: 415.876 g/mol	logS: -8.05779	SlogP: 5.90332	Reactive groups: 0

Topological Properties
Globularity: 0.00304898	Sterimol/B1: 2.28878	Sterimol/B2: 2.51315	Sterimol/B3: 7.38566
Sterimol/B4: 7.69374	Sterimol/L: 19.0861

Surface and Volume Properties
Accessible surface: 702.052	Positive charged surface: 336.54	Negative charged surface: 354.419	Volume: 386.5
Hydrophobic surface: 619.194	Hydrophilic surface: 82.858

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.