MMsINC Database Search


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MMsINC code: MMs02658023

Type: Neutral
Formula: C₁₃H₁₅NO₂

SMILES:

O(C(=O)C(Cc1c2c([nH]c1)cccc2)C)C

InChI:

InChI=1/C13H15NO2/c1-9(13(15)16-2)7-10-8-14-12-6-4-3-5-11(10)12/h3-6,8-9,14H,7H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8671 kcal/mol

Physical Properties
Molecular Weight: 217.268 g/mol	logS: -2.20167	SlogP: 2.51947	Reactive groups: 0

Topological Properties
Globularity: 0.0657941	Sterimol/B1: 2.3762	Sterimol/B2: 2.89834	Sterimol/B3: 4.10823
Sterimol/B4: 6.22405	Sterimol/L: 13.8516

Surface and Volume Properties
Accessible surface: 443.897	Positive charged surface: 296.393	Negative charged surface: 143.254	Volume: 220.375
Hydrophobic surface: 349.449	Hydrophilic surface: 94.448

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