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MMsINC code: MMs02253528

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O=C1CCC=2C(=C1)CCCC=2CCCC(O)=O

InChI:

InChI=1/C14H18O3/c15-12-7-8-13-10(4-2-6-14(16)17)3-1-5-11(13)9-12/h9H,1-8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1147 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -2.20468	SlogP: 3.0111	Reactive groups: 1

Topological Properties
Globularity: 0.111108	Sterimol/B1: 2.52017	Sterimol/B2: 2.95925	Sterimol/B3: 3.93723
Sterimol/B4: 7.40996	Sterimol/L: 13.3508

Surface and Volume Properties
Accessible surface: 457.441	Positive charged surface: 301.683	Negative charged surface: 155.758	Volume: 233.625
Hydrophobic surface: 307.506	Hydrophilic surface: 149.935

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

MMs02253529
NCID-ZINC01600351