MMsINC Database Search


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MMsINC code: MMs01988003

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CCCC(=O)Nc1ccccc1C(OC)=O)c1ccc(cc1C)C

InChI:

InChI=1/C20H23NO4/c1-14-10-11-18(15(2)13-14)25-12-6-9-19(22)21-17-8-5-4-7-16(17)20(23)24-3/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8656 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.5315	SlogP: 3.88774	Reactive groups: 0

Topological Properties
Globularity: 0.0151775	Sterimol/B1: 2.56822	Sterimol/B2: 3.31519	Sterimol/B3: 3.82482
Sterimol/B4: 6.93495	Sterimol/L: 19.4727

Surface and Volume Properties
Accessible surface: 661.448	Positive charged surface: 451.878	Negative charged surface: 209.57	Volume: 338.75
Hydrophobic surface: 596.186	Hydrophilic surface: 65.262

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.