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MMsINC code: MMs00114612

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

o1c(ccc1CCC(O)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C14H14O4/c1-17-11-4-2-10(3-5-11)13-8-6-12(18-13)7-9-14(15)16/h2-6,8H,7,9H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4607 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -3.4948	SlogP: 2.97237	Reactive groups: 0

Topological Properties
Globularity: 0.0266596	Sterimol/B1: 2.77298	Sterimol/B2: 3.26371	Sterimol/B3: 3.94108
Sterimol/B4: 4.49863	Sterimol/L: 17.3707

Surface and Volume Properties
Accessible surface: 493.548	Positive charged surface: 316.02	Negative charged surface: 177.528	Volume: 236.25
Hydrophobic surface: 378.318	Hydrophilic surface: 115.23

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00114613
ASINEX-ZINC00304112