MMsINC Database Search


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MMsINC code: MMs00704330

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

Oc1ccc(N2C(=O)CCCC2=O)cc1

InChI:

InChI=1/C11H11NO3/c13-9-6-4-8(5-7-9)12-10(14)2-1-3-11(12)15/h4-7,13H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5767 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.62079	SlogP: 1.4357	Reactive groups: 0

Topological Properties
Globularity: 0.136564	Sterimol/B1: 2.43764	Sterimol/B2: 3.94342	Sterimol/B3: 3.95133
Sterimol/B4: 4.88666	Sterimol/L: 12.6097

Surface and Volume Properties
Accessible surface: 400.395	Positive charged surface: 242.939	Negative charged surface: 157.456	Volume: 190.125
Hydrophobic surface: 281.604	Hydrophilic surface: 118.791

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.