MMsINC Database Search


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MMsINC code: MMs01358293

Type: Neutral
Formula: C₂₀H₁₇NO₄

SMILES:

O(C)c1ccc(cc1COC(=O)c1nc2c(cc1)cccc2)C(=O)C

InChI:

InChI=1/C20H17NO4/c1-13(22)15-8-10-19(24-2)16(11-15)12-25-20(23)18-9-7-14-5-3-4-6-17(14)21-18/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.253 kcal/mol

Physical Properties
Molecular Weight: 335.359 g/mol	logS: -4.63862	SlogP: 4.0694	Reactive groups: 0

Topological Properties
Globularity: 0.00629014	Sterimol/B1: 2.37528	Sterimol/B2: 2.37713	Sterimol/B3: 2.46354
Sterimol/B4: 9.30192	Sterimol/L: 16.3145

Surface and Volume Properties
Accessible surface: 599.63	Positive charged surface: 361.425	Negative charged surface: 232.92	Volume: 320.875
Hydrophobic surface: 496.107	Hydrophilic surface: 103.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.