MMsINC Database Search


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MMsINC code: MMs03032582

Type: Ionized
Formula: C₁₀H₁₃NO₃

SMILES:

OC(Cc1ccc[n+](c1)CC(=O)[O-])C

InChI:

InChI=1/C10H13NO3/c1-8(12)5-9-3-2-4-11(6-9)7-10(13)14/h2-4,6,8,12H,5,7H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9169 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.41235	SlogP: -1.08633	Reactive groups: 0

Topological Properties
Globularity: 0.0932487	Sterimol/B1: 2.80094	Sterimol/B2: 3.00469	Sterimol/B3: 3.35246
Sterimol/B4: 5.70436	Sterimol/L: 12.4521

Surface and Volume Properties
Accessible surface: 403.107	Positive charged surface: 263.433	Negative charged surface: 139.674	Volume: 190.625
Hydrophobic surface: 230.119	Hydrophilic surface: 172.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs03032581
PUBCHEM-ZINC03644987