MMsINC Database Search


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MMsINC code: MMs00630931

Type: Neutral
Formula: C₁₂H₁₁NO₅

SMILES:

o1c(ccc1CO)-c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C12H11NO5/c1-17-12-4-2-8(6-10(12)13(15)16)11-5-3-9(7-14)18-11/h2-6,14H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1055 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -4.14326	SlogP: 2.6221	Reactive groups: 0

Topological Properties
Globularity: 0.0146547	Sterimol/B1: 2.35982	Sterimol/B2: 2.78458	Sterimol/B3: 3.48279
Sterimol/B4: 6.11032	Sterimol/L: 15.0211

Surface and Volume Properties
Accessible surface: 467.66	Positive charged surface: 274.71	Negative charged surface: 192.95	Volume: 219.375
Hydrophobic surface: 313.621	Hydrophilic surface: 154.039

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.