MMsINC Database Search


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MMsINC code: MMs00830308

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)CCC(=O)NCc1ccccc1

InChI:

InChI=1/C11H13NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.06208 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.29069	SlogP: 1.434	Reactive groups: 0

Topological Properties
Globularity: 0.0704654	Sterimol/B1: 2.79551	Sterimol/B2: 3.61722	Sterimol/B3: 3.62223
Sterimol/B4: 4.36913	Sterimol/L: 15.4105

Surface and Volume Properties
Accessible surface: 440.264	Positive charged surface: 272.165	Negative charged surface: 168.099	Volume: 202
Hydrophobic surface: 291.48	Hydrophilic surface: 148.784

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00830309
CHEMDIV-ZINC00064861