MMsINC Database Search


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MMsINC code: MMs02180903

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

Oc1c(c2CC[NH+](Cc2cc1C)C)C

InChI:

InChI=1/C12H17NO/c1-8-6-10-7-13(3)5-4-11(10)9(2)12(8)14/h6,14H,4-5,7H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0923 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.3748	SlogP: 0.84621	Reactive groups: 0

Topological Properties
Globularity: 0.0526924	Sterimol/B1: 2.52756	Sterimol/B2: 2.65008	Sterimol/B3: 2.96422
Sterimol/B4: 6.70179	Sterimol/L: 11.8983

Surface and Volume Properties
Accessible surface: 407.865	Positive charged surface: 318.071	Negative charged surface: 89.7945	Volume: 209.25
Hydrophobic surface: 333.455	Hydrophilic surface: 74.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs02180902
MDPI-ZINC03847401