MMsINC Database Search


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MMsINC code: MMs00004041

Type: Ionized
Formula: C₉H₁₄NO₂+

SMILES:

Oc1cc(ccc1)C(O)C[NH2+]C

InChI:

InChI=1/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.83 kcal/mol

Physical Properties
Molecular Weight: 168.216 g/mol	logS: -0.5365	SlogP: -0.2857	Reactive groups: 0

Topological Properties
Globularity: 0.095088	Sterimol/B1: 2.3916	Sterimol/B2: 3.81493	Sterimol/B3: 3.92101
Sterimol/B4: 4.4424	Sterimol/L: 12.6252

Surface and Volume Properties
Accessible surface: 385.649	Positive charged surface: 290.442	Negative charged surface: 95.2076	Volume: 175.125
Hydrophobic surface: 242.252	Hydrophilic surface: 143.397

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

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:

MMs00004040
ACROSORGANICS-ZINC00113355