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MMsINC code: MMs02228631

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

o1c2c(cc1C(C(C(O)=O)(C)C)=C)cccc2

InChI:

InChI=1/C14H14O3/c1-9(14(2,3)13(15)16)12-8-10-6-4-5-7-11(10)17-12/h4-8H,1H2,2-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7749 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.74381	SlogP: 3.5568	Reactive groups: 0

Topological Properties
Globularity: 0.149069	Sterimol/B1: 3.075	Sterimol/B2: 3.66672	Sterimol/B3: 3.93966
Sterimol/B4: 5.04542	Sterimol/L: 13.0089

Surface and Volume Properties
Accessible surface: 444.243	Positive charged surface: 258.881	Negative charged surface: 180.24	Volume: 226.625
Hydrophobic surface: 304.156	Hydrophilic surface: 140.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02228632
NCID-ZINC01567601