MMsINC Database Search


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MMsINC code: MMs02652300

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O1c2c(OCC1C(=O)NC(CC)CO)cccc2

InChI:

InChI=1/C13H17NO4/c1-2-9(7-15)14-13(16)12-8-17-10-5-3-4-6-11(10)18-12/h3-6,9,12,15H,2,7-8H2,1H3,(H,14,16)/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8103 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.13349	SlogP: 0.7135	Reactive groups: 0

Topological Properties
Globularity: 0.0522809	Sterimol/B1: 2.25107	Sterimol/B2: 2.57033	Sterimol/B3: 3.92888
Sterimol/B4: 6.0099	Sterimol/L: 14.6857

Surface and Volume Properties
Accessible surface: 484.476	Positive charged surface: 329.235	Negative charged surface: 155.241	Volume: 239.5
Hydrophobic surface: 364.073	Hydrophilic surface: 120.403

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.