MMsINC Database Search


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MMsINC code: MMs02658022

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8562 kcal/mol

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

Topological Properties
Globularity: 0.0575206	Sterimol/B1: 2.32551	Sterimol/B2: 3.43692	Sterimol/B3: 3.91612
Sterimol/B4: 5.70598	Sterimol/L: 13.9823

Surface and Volume Properties
Accessible surface: 439.985	Positive charged surface: 295.552	Negative charged surface: 141.106	Volume: 221.125
Hydrophobic surface: 343.554	Hydrophilic surface: 96.431

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.