MMsINC Database Search


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MMsINC code: MMs01318593

Type: Neutral
Formula: C₂₅H₁₈ClNO₃

SMILES:

Clc1cc(ccc1)C(=O)COC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.935 kcal/mol

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

Topological Properties
Globularity: 0.00355511	Sterimol/B1: 2.26594	Sterimol/B2: 2.31269	Sterimol/B3: 2.51293
Sterimol/B4: 12.1334	Sterimol/L: 18.5284

Surface and Volume Properties
Accessible surface: 705.529	Positive charged surface: 336.302	Negative charged surface: 358.606	Volume: 387.75
Hydrophobic surface: 621.926	Hydrophilic surface: 83.603

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.