MMsINC Database Search


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MMsINC code: MMs02242211

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O=C1N(CCCC=C)C(=O)c2c1cccc2

InChI:

InChI=1/C13H13NO2/c1-2-3-6-9-14-12(15)10-7-4-5-8-11(10)13(14)16/h2,4-5,7-8H,1,3,6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9409 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -3.14155	SlogP: 2.2488	Reactive groups: 0

Topological Properties
Globularity: 0.0629917	Sterimol/B1: 2.35447	Sterimol/B2: 3.41245	Sterimol/B3: 4.22872
Sterimol/B4: 4.74515	Sterimol/L: 14.5642

Surface and Volume Properties
Accessible surface: 446.845	Positive charged surface: 255.282	Negative charged surface: 191.563	Volume: 215.625
Hydrophobic surface: 319.163	Hydrophilic surface: 127.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.