MMsINC Database Search


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MMsINC code: MMs01312281

Type: Neutral
Formula: C₂₅H₂₄ClNO₄

SMILES:

Clc1ccc(OC(C(OCC(=O)NC(c2ccccc2)c2ccccc2)=O)(C)C)cc1

InChI:

InChI=1/C25H24ClNO4/c1-25(2,31-21-15-13-20(26)14-16-21)24(29)30-17-22(28)27-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,23H,17H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.373 kcal/mol

Physical Properties
Molecular Weight: 437.923 g/mol	logS: -6.94051	SlogP: 5.0419	Reactive groups: 0

Topological Properties
Globularity: 0.0724123	Sterimol/B1: 2.10128	Sterimol/B2: 4.52889	Sterimol/B3: 6.20297
Sterimol/B4: 7.44524	Sterimol/L: 17.5425

Surface and Volume Properties
Accessible surface: 743.945	Positive charged surface: 387.21	Negative charged surface: 356.735	Volume: 411.5
Hydrophobic surface: 650.815	Hydrophilic surface: 93.13

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.