MMsINC Database Search


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MMsINC code: MMs02812587

Type: Neutral
Formula: C₂₃H₂₄ClNO₅

SMILES:

Clc1cc(-n2c3c(cc(OC(=O)C(C)C)cc3)c(C(OCC)=O)c2C)ccc1OC

InChI:

InChI=1/C23H24ClNO5/c1-6-29-23(27)21-14(4)25(15-7-10-20(28-5)18(24)11-15)19-9-8-16(12-17(19)21)30-22(26)13(2)3/h7-13H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.811 kcal/mol

Physical Properties
Molecular Weight: 429.9 g/mol	logS: -5.95671	SlogP: 5.33902	Reactive groups: 0

Topological Properties
Globularity: 0.0597965	Sterimol/B1: 2.27962	Sterimol/B2: 2.43431	Sterimol/B3: 5.37792
Sterimol/B4: 11.706	Sterimol/L: 19.0478

Surface and Volume Properties
Accessible surface: 737.547	Positive charged surface: 449.424	Negative charged surface: 282.338	Volume: 403.375
Hydrophobic surface: 608.654	Hydrophilic surface: 128.893

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.