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MMsINC code: MMs03507164

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O(C)c1cc2c(cc1)c(ccc2)C(C(O)=O)C

InChI:

InChI=1/C14H14O3/c1-9(14(15)16)12-5-3-4-10-8-11(17-2)6-7-13(10)12/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9771 kcal/mol

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

Topological Properties
Globularity: 0.0872843	Sterimol/B1: 2.39439	Sterimol/B2: 3.14129	Sterimol/B3: 5.09932
Sterimol/B4: 5.99326	Sterimol/L: 12.9226

Surface and Volume Properties
Accessible surface: 443.805	Positive charged surface: 276.625	Negative charged surface: 156.624	Volume: 224.625
Hydrophobic surface: 328.644	Hydrophilic surface: 115.161

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

MMs03507165
PUBCHEM-ZINC06037142