MMsINC Database Search


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MMsINC code: MMs03927088

Type: Neutral
Formula: C₂₀H₃₂O₄

SMILES:

O=C1C=CC(\C=C\C(O)CCCCC)C1CCCCCCC(O)=O

InChI:

InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8218 kcal/mol

Physical Properties
Molecular Weight: 336.472 g/mol	logS: -4.29439	SlogP: 4.2803	Reactive groups: 1

Topological Properties
Globularity: 0.0380245	Sterimol/B1: 1.97011	Sterimol/B2: 3.29117	Sterimol/B3: 3.73281
Sterimol/B4: 11.2559	Sterimol/L: 19.7961

Surface and Volume Properties
Accessible surface: 702.259	Positive charged surface: 505.538	Negative charged surface: 196.721	Volume: 362.375
Hydrophobic surface: 477.761	Hydrophilic surface: 224.498

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03927089
SIAL-ZINC05273656