MMsINC Database Search


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MMsINC code: MMs02866939

Type: Neutral
Formula: C₂₃H₂₈ClNO₄

SMILES:

Clc1ccc(cc1)-c1c(C(OC(C)(C)C)=O)c(nc(C)c1C(OC(C)(C)C)=O)C

InChI:

InChI=1/C23H28ClNO4/c1-13-17(20(26)28-22(3,4)5)19(15-9-11-16(24)12-10-15)18(14(2)25-13)21(27)29-23(6,7)8/h9-12H,1-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.275 kcal/mol

Physical Properties
Molecular Weight: 417.933 g/mol	logS: -6.64091	SlogP: 5.92944	Reactive groups: 0

Topological Properties
Globularity: 0.109458	Sterimol/B1: 2.47645	Sterimol/B2: 4.01598	Sterimol/B3: 4.31177
Sterimol/B4: 10.9087	Sterimol/L: 15.6502

Surface and Volume Properties
Accessible surface: 654.21	Positive charged surface: 384.17	Negative charged surface: 268.354	Volume: 406.25
Hydrophobic surface: 519.03	Hydrophilic surface: 135.18

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.