MMsINC Database Search


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MMsINC code: MMs00910101

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

O=C1c2c(N(C(=O)CCC)C1=O)cccc2

InChI:

InChI=1/C12H11NO3/c1-2-5-10(14)13-9-7-4-3-6-8(9)11(15)12(13)16/h3-4,6-7H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8741 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -3.04639	SlogP: 1.5426	Reactive groups: 0

Topological Properties
Globularity: 0.0172054	Sterimol/B1: 2.3753	Sterimol/B2: 2.37611	Sterimol/B3: 4.10003
Sterimol/B4: 5.1554	Sterimol/L: 13.7813

Surface and Volume Properties
Accessible surface: 410.722	Positive charged surface: 238.775	Negative charged surface: 171.948	Volume: 200.75
Hydrophobic surface: 275.517	Hydrophilic surface: 135.205

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.