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MMsINC code: MMs02604915

Type: Neutral
Formula: C₁₁H₁₁NO₃

SMILES:

OC(=O)\C=C/C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C11H11NO3/c1-8-3-2-4-9(7-8)12-10(13)5-6-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2615 kcal/mol

Physical Properties
Molecular Weight: 205.213 g/mol	logS: -2.56255	SlogP: 1.57432	Reactive groups: 0

Topological Properties
Globularity: 0.0947666	Sterimol/B1: 2.44785	Sterimol/B2: 2.58989	Sterimol/B3: 4.21508
Sterimol/B4: 5.27743	Sterimol/L: 13.1027

Surface and Volume Properties
Accessible surface: 425.275	Positive charged surface: 241.698	Negative charged surface: 183.577	Volume: 196.625
Hydrophobic surface: 296.781	Hydrophilic surface: 128.494

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02604916
OTAVA-ZINC06055526