MMsINC Database Search


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MMsINC code: MMs02818390

Type: Neutral
Formula: C₂₅H₁₈ClNO₄

SMILES:

Clc1ccccc1Cn1c2c(c3c1ccc(O)c3C(OC)=O)cc1c(cccc1)c2O

InChI:

InChI=1/C25H18ClNO4/c1-31-25(30)22-20(28)11-10-19-21(22)17-12-14-6-2-4-8-16(14)24(29)23(17)27(19)13-15-7-3-5-9-18(15)26/h2-12,28-29H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.429 kcal/mol

Physical Properties
Molecular Weight: 431.875 g/mol	logS: -7.45337	SlogP: 6.1136	Reactive groups: 0

Topological Properties
Globularity: 0.145417	Sterimol/B1: 3.01457	Sterimol/B2: 3.94869	Sterimol/B3: 5.0989
Sterimol/B4: 10.0925	Sterimol/L: 13.7985

Surface and Volume Properties
Accessible surface: 636.083	Positive charged surface: 329.919	Negative charged surface: 285.603	Volume: 389.5
Hydrophobic surface: 524.896	Hydrophilic surface: 111.187

Pharmacophoric Properties
Hydrogen bond donors: 2	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.