MMsINC Database Search


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MMsINC code: MMs02265270

Type: Neutral
Formula: C₁₂H₁₂NO₂+

SMILES:

Oc1c2[n+](C)c(ccc2ccc1C=O)C

InChI:

InChI=1/C12H11NO2/c1-8-3-4-9-5-6-10(7-14)12(15)11(9)13(8)2/h3-7H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.322 kcal/mol

Physical Properties
Molecular Weight: 202.233 g/mol	logS: -1.80059	SlogP: 1.85002	Reactive groups: 1

Topological Properties
Globularity: 0.02214	Sterimol/B1: 2.15643	Sterimol/B2: 2.55727	Sterimol/B3: 3.53815
Sterimol/B4: 5.20037	Sterimol/L: 12.3277

Surface and Volume Properties
Accessible surface: 390.204	Positive charged surface: 256.717	Negative charged surface: 127.701	Volume: 196
Hydrophobic surface: 270.43	Hydrophilic surface: 119.774

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.