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MMsINC code: MMs02339521

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O=C1CC(C(O)=O)C(c2c1cccc2)C

InChI:

InChI=1/C12H12O3/c1-7-8-4-2-3-5-9(8)11(13)6-10(7)12(14)15/h2-5,7,10H,6H2,1H3,(H,14,15)/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4216 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -2.02312	SlogP: 2.0773	Reactive groups: 0

Topological Properties
Globularity: 0.12754	Sterimol/B1: 2.19917	Sterimol/B2: 2.72861	Sterimol/B3: 4.42887
Sterimol/B4: 6.11716	Sterimol/L: 11.9181

Surface and Volume Properties
Accessible surface: 382.6	Positive charged surface: 217.38	Negative charged surface: 165.219	Volume: 192.75
Hydrophobic surface: 241.981	Hydrophilic surface: 140.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02339522
NCID-ZINC01712798