MMsINC Database Search


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MMsINC code: MMs02176055

Type: Neutral
Formula: C₁₂H₁₄NO₂+

SMILES:

O(C)c1cc2c(cc1O)c([n+](cc2)C)C

InChI:

InChI=1/C12H13NO2/c1-8-10-7-11(14)12(15-3)6-9(10)4-5-13(8)2/h4-7H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1013 kcal/mol

Physical Properties
Molecular Weight: 204.249 g/mol	logS: -1.87606	SlogP: 2.04612	Reactive groups: 0

Topological Properties
Globularity: 0.022025	Sterimol/B1: 2.42272	Sterimol/B2: 2.51251	Sterimol/B3: 2.90783
Sterimol/B4: 6.1035	Sterimol/L: 12.8212

Surface and Volume Properties
Accessible surface: 407.771	Positive charged surface: 311.234	Negative charged surface: 86.2908	Volume: 203.5
Hydrophobic surface: 306.246	Hydrophilic surface: 101.525

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.