MMsINC Database Search


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MMsINC code: MMs02551449

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

o1c(ccc1CO)-c1ccc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C12H11NO4/c1-8-2-4-10(11(6-8)13(15)16)12-5-3-9(7-14)17-12/h2-6,14H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0829 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -4.5668	SlogP: 2.92192	Reactive groups: 0

Topological Properties
Globularity: 0.0574622	Sterimol/B1: 3.01837	Sterimol/B2: 3.44216	Sterimol/B3: 3.93626
Sterimol/B4: 4.92985	Sterimol/L: 13.7213

Surface and Volume Properties
Accessible surface: 439.402	Positive charged surface: 241.406	Negative charged surface: 197.996	Volume: 211.375
Hydrophobic surface: 303.901	Hydrophilic surface: 135.501

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.