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MMsINC code: MMs03032677

Type: Neutral
Formula: C₂₁H₂₄O₄

SMILES:

O=C1c2c(cccc2)C(=O)C(C)=C1C\C=C(/CCCC(C(O)=O)C)\C

InChI:

InChI=1/C21H24O4/c1-13(7-6-8-14(2)21(24)25)11-12-16-15(3)19(22)17-9-4-5-10-18(17)20(16)23/h4-5,9-11,14H,6-8,12H2,1-3H3,(H,24,25)/b13-11-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9004 kcal/mol

Physical Properties
Molecular Weight: 340.419 g/mol	logS: -5.01283	SlogP: 4.6095	Reactive groups: 1

Topological Properties
Globularity: 0.147495	Sterimol/B1: 2.25015	Sterimol/B2: 2.28189	Sterimol/B3: 6.97272
Sterimol/B4: 7.78185	Sterimol/L: 17.2057

Surface and Volume Properties
Accessible surface: 607.966	Positive charged surface: 372.464	Negative charged surface: 235.502	Volume: 340.25
Hydrophobic surface: 433.565	Hydrophilic surface: 174.401

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03032678
PUBCHEM-ZINC03645568