MMsINC Database Search


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MMsINC code: MMs02318825

Type: Ionized
Formula: C₁₁H₁₄NO+

SMILES:

OC1Cc2c(cccc2)C1[NH+]1CC1

InChI:

InChI=1/C11H13NO/c13-10-7-8-3-1-2-4-9(8)11(10)12-5-6-12/h1-4,10-11,13H,5-7H2/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1539 kcal/mol

Physical Properties
Molecular Weight: 176.239 g/mol	logS: -1.36211	SlogP: -0.36133	Reactive groups: 1

Topological Properties
Globularity: 0.152165	Sterimol/B1: 2.81933	Sterimol/B2: 3.4632	Sterimol/B3: 3.64066
Sterimol/B4: 5.28568	Sterimol/L: 11.0591

Surface and Volume Properties
Accessible surface: 381.051	Positive charged surface: 280.806	Negative charged surface: 100.245	Volume: 188
Hydrophobic surface: 321.991	Hydrophilic surface: 59.06

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02318824
NCID-ZINC01685675