MMsINC Database Search


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MMsINC code: MMs00532919

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

O=C1c2c(N(C(=O)C)C1=O)c(ccc2)C

InChI:

InChI=1/C11H9NO3/c1-6-4-3-5-8-9(6)12(7(2)13)11(15)10(8)14/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.671 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.48987	SlogP: 1.07082	Reactive groups: 0

Topological Properties
Globularity: 0.0248772	Sterimol/B1: 2.29123	Sterimol/B2: 2.39798	Sterimol/B3: 2.46443
Sterimol/B4: 7.73845	Sterimol/L: 11.1316

Surface and Volume Properties
Accessible surface: 369.434	Positive charged surface: 199.858	Negative charged surface: 169.576	Volume: 181.25
Hydrophobic surface: 261.286	Hydrophilic surface: 108.148

Pharmacophoric Properties
Hydrogen bond donors: 0	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.