MMsINC Database Search


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MMsINC code: MMs01080192

Type: Neutral
Formula: C₂₅H₁₈ClNO₃

SMILES:

Clc1cc2c(nc(cc2C(OCC(=O)c2ccc(cc2)C)=O)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.87 kcal/mol

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

Topological Properties
Globularity: 0.0030578	Sterimol/B1: 2.28879	Sterimol/B2: 2.51316	Sterimol/B3: 6.61472
Sterimol/B4: 8.49739	Sterimol/L: 19.0637

Surface and Volume Properties
Accessible surface: 698.606	Positive charged surface: 336.245	Negative charged surface: 351.268	Volume: 385.875
Hydrophobic surface: 615.748	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.