MMsINC Database Search


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MMsINC code: MMs02604925

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

OC(=O)\C=C/C(=O)NCc1ccccc1

InChI:

InChI=1/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7162 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.03267	SlogP: 1.21	Reactive groups: 0

Topological Properties
Globularity: 0.0655629	Sterimol/B1: 2.85623	Sterimol/B2: 3.40086	Sterimol/B3: 3.57772
Sterimol/B4: 3.75607	Sterimol/L: 14.6837

Surface and Volume Properties
Accessible surface: 429.193	Positive charged surface: 246.297	Negative charged surface: 182.896	Volume: 196
Hydrophobic surface: 294.054	Hydrophilic surface: 135.139

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: no related molecules available.