MMsINC Database Search


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MMsINC code: MMs02197913

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

Oc1c2c(n(C(=O)C)c1C(=O)C)cccc2

InChI:

InChI=1/C12H11NO3/c1-7(14)11-12(16)9-5-3-4-6-10(9)13(11)8(2)15/h3-6,16H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2834 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.0667	SlogP: 2.2096	Reactive groups: 0

Topological Properties
Globularity: 0.0655196	Sterimol/B1: 3.05544	Sterimol/B2: 3.15449	Sterimol/B3: 3.29206
Sterimol/B4: 6.64503	Sterimol/L: 11.6957

Surface and Volume Properties
Accessible surface: 405.949	Positive charged surface: 217.973	Negative charged surface: 182.497	Volume: 202.25
Hydrophobic surface: 304.457	Hydrophilic surface: 101.492

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