MMsINC Database Search


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MMsINC code: MMs03003942

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

o1cccc1\C=C\C(=O)NCCC

InChI:

InChI=1/C10H13NO2/c1-2-7-11-10(12)6-5-9-4-3-8-13-9/h3-6,8H,2,7H2,1H3,(H,11,12)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.8036 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -2.31738	SlogP: 1.819	Reactive groups: 0

Topological Properties
Globularity: 0.0119909	Sterimol/B1: 2.37466	Sterimol/B2: 2.37622	Sterimol/B3: 3.59362
Sterimol/B4: 3.70465	Sterimol/L: 15.5685

Surface and Volume Properties
Accessible surface: 420.742	Positive charged surface: 252.922	Negative charged surface: 167.82	Volume: 186.375
Hydrophobic surface: 338.072	Hydrophilic surface: 82.67

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