MMsINC Database Search


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MMsINC code: MMs02853195

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C(=O)NC)c1ccccc1C(C=C)COC

InChI:

InChI=1/C13H17NO3/c1-4-10(9-16-3)11-7-5-6-8-12(11)17-13(15)14-2/h4-8,10H,1,9H2,2-3H3,(H,14,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.594 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.43417	SlogP: 2.3208	Reactive groups: 0

Topological Properties
Globularity: 0.209578	Sterimol/B1: 2.61324	Sterimol/B2: 3.45674	Sterimol/B3: 4.67486
Sterimol/B4: 8.22989	Sterimol/L: 12.4864

Surface and Volume Properties
Accessible surface: 478.396	Positive charged surface: 354.19	Negative charged surface: 124.206	Volume: 241.5
Hydrophobic surface: 386.969	Hydrophilic surface: 91.427

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.