MMsINC Database Search


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MMsINC code: MMs02604649

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O1c2c(cc(cc2C)C)C(=O)c2cc(C(OCCCC)=O)c(nc12)C

InChI:

InChI=1/C20H21NO4/c1-5-6-7-24-20(23)14-10-16-17(22)15-9-11(2)8-12(3)18(15)25-19(16)21-13(14)4/h8-10H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.205 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.43347	SlogP: 4.30046	Reactive groups: 0

Topological Properties
Globularity: 0.0126219	Sterimol/B1: 2.63164	Sterimol/B2: 2.73686	Sterimol/B3: 3.09989
Sterimol/B4: 8.38128	Sterimol/L: 18.7889

Surface and Volume Properties
Accessible surface: 633.73	Positive charged surface: 427.238	Negative charged surface: 206.492	Volume: 329.125
Hydrophobic surface: 518.877	Hydrophilic surface: 114.853

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.