MMsINC Database Search


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MMsINC code: MMs00000389

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O(C(=O)c1[nH]c2c(cc(cc2)CC)c1)CC

InChI:

InChI=1/C13H15NO2/c1-3-9-5-6-11-10(7-9)8-12(14-11)13(15)16-4-2/h5-8,14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8994 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -3.52578	SlogP: 2.90697	Reactive groups: 0

Topological Properties
Globularity: 0.0247807	Sterimol/B1: 2.05189	Sterimol/B2: 3.45456	Sterimol/B3: 3.55562
Sterimol/B4: 4.67591	Sterimol/L: 16.3339

Surface and Volume Properties
Accessible surface: 467.482	Positive charged surface: 297.812	Negative charged surface: 164.487	Volume: 221.375
Hydrophobic surface: 350.376	Hydrophilic surface: 117.106

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.