MMsINC Database Search


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MMsINC code: MMs01740210

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

O(C(=O)C(Cc1c2c([nH]c1C)cccc2)C(OC)=O)C

InChI:

InChI=1/C15H17NO4/c1-9-11(10-6-4-5-7-13(10)16-9)8-12(14(17)19-2)15(18)20-3/h4-7,12,16H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.447 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -2.59602	SlogP: 1.98099	Reactive groups: 0

Topological Properties
Globularity: 0.142471	Sterimol/B1: 2.2604	Sterimol/B2: 3.55447	Sterimol/B3: 4.04967
Sterimol/B4: 8.282	Sterimol/L: 14.1892

Surface and Volume Properties
Accessible surface: 506.164	Positive charged surface: 352.69	Negative charged surface: 150.386	Volume: 264.5
Hydrophobic surface: 419.732	Hydrophilic surface: 86.432

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.