MMsINC Database Search


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MMsINC code: MMs02575825

Type: Neutral
Formula: C₂₃H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)C=1Oc2c(cccc2)C(=O)C=1OCC(=O)Nc1ccccc1

InChI:

InChI=1/C23H16ClNO4/c24-16-12-10-15(11-13-16)22-23(21(27)18-8-4-5-9-19(18)29-22)28-14-20(26)25-17-6-2-1-3-7-17/h1-13H,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.723 kcal/mol

Physical Properties
Molecular Weight: 405.837 g/mol	logS: -7.36562	SlogP: 4.9392	Reactive groups: 1

Topological Properties
Globularity: 0.0601074	Sterimol/B1: 3.43111	Sterimol/B2: 3.99208	Sterimol/B3: 4.03
Sterimol/B4: 9.01725	Sterimol/L: 18.5354

Surface and Volume Properties
Accessible surface: 661.758	Positive charged surface: 340.368	Negative charged surface: 321.39	Volume: 365.125
Hydrophobic surface: 584.164	Hydrophilic surface: 77.594

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.