MMsINC Database Search


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MMsINC code: MMs02099180

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

o1cncc1-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C11H9NO3/c1-14-11(13)9-4-2-8(3-5-9)10-6-12-7-15-10/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0109 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.97632	SlogP: 2.1282	Reactive groups: 0

Topological Properties
Globularity: 0.00555018	Sterimol/B1: 2.37462	Sterimol/B2: 2.37548	Sterimol/B3: 3.29763
Sterimol/B4: 4.35363	Sterimol/L: 14.4438

Surface and Volume Properties
Accessible surface: 406.926	Positive charged surface: 285.674	Negative charged surface: 121.252	Volume: 190.25
Hydrophobic surface: 296.86	Hydrophilic surface: 110.066

Pharmacophoric Properties
Hydrogen bond donors: 0	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.