MMsINC Database Search


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MMsINC code: MMs00453017

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O1c2c(ccc(N(C)C)c2)C(O)=CC1=O

InChI:

InChI=1/C11H11NO3/c1-12(2)7-3-4-8-9(13)6-11(14)15-10(8)5-7/h3-6,13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.504 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.37249	SlogP: 1.5705	Reactive groups: 0

Topological Properties
Globularity: 0.0142713	Sterimol/B1: 2.51326	Sterimol/B2: 2.51423	Sterimol/B3: 3.01318
Sterimol/B4: 5.50925	Sterimol/L: 12.2337

Surface and Volume Properties
Accessible surface: 393.883	Positive charged surface: 270.493	Negative charged surface: 123.391	Volume: 191.375
Hydrophobic surface: 285.087	Hydrophilic surface: 108.796

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.