MMsINC Database Search


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MMsINC code: MMs03251026

Type: Neutral
Formula: C₁₃H₁₄NO₂+

SMILES:

O(C)c1ccc(cc1)-c1cc(O)c[n+](c1)C

InChI:

InChI=1/C13H13NO2/c1-14-8-11(7-12(15)9-14)10-3-5-13(16-2)6-4-10/h3-9H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2558 kcal/mol

Physical Properties
Molecular Weight: 216.26 g/mol	logS: -2.11117	SlogP: 2.2515	Reactive groups: 0

Topological Properties
Globularity: 0.0110788	Sterimol/B1: 2.19391	Sterimol/B2: 2.43953	Sterimol/B3: 2.50416
Sterimol/B4: 6.55233	Sterimol/L: 14.1428

Surface and Volume Properties
Accessible surface: 439.816	Positive charged surface: 321.586	Negative charged surface: 107.045	Volume: 216.625
Hydrophobic surface: 323.803	Hydrophilic surface: 116.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.