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MMsINC code: MMs02657908

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

O(Cn1c2c(cc1C(O)=O)cccc2)C

InChI:

InChI=1/C11H11NO3/c1-15-7-12-9-5-3-2-4-8(9)6-10(12)11(13)14/h2-6H,7H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4377 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -1.53925	SlogP: 2.2098	Reactive groups: 0

Topological Properties
Globularity: 0.040304	Sterimol/B1: 2.36549	Sterimol/B2: 2.46791	Sterimol/B3: 3.18897
Sterimol/B4: 7.27059	Sterimol/L: 11.7473

Surface and Volume Properties
Accessible surface: 401.02	Positive charged surface: 252.947	Negative charged surface: 143.132	Volume: 191.75
Hydrophobic surface: 296.534	Hydrophilic surface: 104.486

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02657909
PUBCHEM-ZINC00336495