MMsINC Database Search


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MMsINC code: MMs01344836

Type: Neutral
Formula: C₂₀H₁₇NO₅

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C20H17NO5/c1-13(14-7-3-2-4-8-14)21-19(23)12-25-20(24)18-11-16(22)15-9-5-6-10-17(15)26-18/h2-11,13H,12H2,1H3,(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4316 kcal/mol

Physical Properties
Molecular Weight: 351.358 g/mol	logS: -5.45644	SlogP: 2.6617	Reactive groups: 1

Topological Properties
Globularity: 0.0286413	Sterimol/B1: 2.10217	Sterimol/B2: 3.596	Sterimol/B3: 5.34136
Sterimol/B4: 6.08129	Sterimol/L: 19.8719

Surface and Volume Properties
Accessible surface: 635.353	Positive charged surface: 354.06	Negative charged surface: 281.292	Volume: 325.625
Hydrophobic surface: 487.007	Hydrophilic surface: 148.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.