MMsINC Database Search


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MMsINC code: MMs02305247

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

OC(=O)c1cc([n+]([O-])cc1CC)C

InChI:

InChI=1/C9H11NO3/c1-3-7-5-10(13)6(2)4-8(7)9(11)12/h4-5H,3H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0919 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.41851	SlogP: 0.88899	Reactive groups: 0

Topological Properties
Globularity: 0.074826	Sterimol/B1: 2.06977	Sterimol/B2: 3.38596	Sterimol/B3: 3.42643
Sterimol/B4: 6.08045	Sterimol/L: 10.9018

Surface and Volume Properties
Accessible surface: 364.451	Positive charged surface: 208.956	Negative charged surface: 155.495	Volume: 170.5
Hydrophobic surface: 227.995	Hydrophilic surface: 136.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs02305248
NCID-ZINC01669104