MMsINC Database Search


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MMsINC code: MMs00092485

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O1C(CNC1=O)COc1ccc(cc1)C

InChI:

InChI=1/C11H13NO3/c1-8-2-4-9(5-3-8)14-7-10-6-12-11(13)15-10/h2-5,10H,6-7H2,1H3,(H,12,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1192 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.30741	SlogP: 1.48222	Reactive groups: 0

Topological Properties
Globularity: 0.0497049	Sterimol/B1: 3.1184	Sterimol/B2: 3.31812	Sterimol/B3: 3.52951
Sterimol/B4: 4.55019	Sterimol/L: 13.8899

Surface and Volume Properties
Accessible surface: 429.068	Positive charged surface: 275.337	Negative charged surface: 153.731	Volume: 198.5
Hydrophobic surface: 315.433	Hydrophilic surface: 113.635

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