MMsINC Database Search


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MMsINC code: MMs02455322

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

Oc1cc2c(cc1[N+](=O)[O-])C(=O)CCCC2

InChI:

InChI=1/C11H11NO4/c13-10-4-2-1-3-7-5-11(14)9(12(15)16)6-8(7)10/h5-6,14H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3692 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -3.2143	SlogP: 2.20947	Reactive groups: 0

Topological Properties
Globularity: 0.0811041	Sterimol/B1: 2.55825	Sterimol/B2: 2.97398	Sterimol/B3: 3.3707
Sterimol/B4: 5.66009	Sterimol/L: 11.9046

Surface and Volume Properties
Accessible surface: 392.526	Positive charged surface: 209.115	Negative charged surface: 183.411	Volume: 193.375
Hydrophobic surface: 236.624	Hydrophilic surface: 155.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.