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MMsINC code: MMs03502853

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O(C)c1c2c(cc(cc2)C(C(O)=O)C)ccc1

InChI:

InChI=1/C14H14O3/c1-9(14(15)16)10-6-7-12-11(8-10)4-3-5-13(12)17-2/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.419 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.54578	SlogP: 3.0365	Reactive groups: 0

Topological Properties
Globularity: 0.0707602	Sterimol/B1: 2.34221	Sterimol/B2: 3.88076	Sterimol/B3: 4.99996
Sterimol/B4: 5.01349	Sterimol/L: 13.3215

Surface and Volume Properties
Accessible surface: 448.468	Positive charged surface: 289.233	Negative charged surface: 148.164	Volume: 226.5
Hydrophobic surface: 336.599	Hydrophilic surface: 111.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03502854
PUBCHEM-ZINC06030355