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MMsINC code: MMs02316364

Type: Neutral
Formula: C₁₉H₂₄O₅

SMILES:

O(C)c1c2CCCCc2c2c(c1)C(CC(O)=O)C(CC2)(C(O)=O)C

InChI:

InChI=1/C19H24O5/c1-19(18(22)23)8-7-12-11-5-3-4-6-13(11)16(24-2)9-14(12)15(19)10-17(20)21/h9,15H,3-8,10H2,1-2H3,(H,20,21)(H,22,23)/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.571 kcal/mol

Physical Properties
Molecular Weight: 332.396 g/mol	logS: -3.43858	SlogP: 3.16931	Reactive groups: 0

Topological Properties
Globularity: 0.146615	Sterimol/B1: 3.18245	Sterimol/B2: 3.72938	Sterimol/B3: 4.68479
Sterimol/B4: 7.02775	Sterimol/L: 13.9703

Surface and Volume Properties
Accessible surface: 527.6	Positive charged surface: 388.318	Negative charged surface: 139.282	Volume: 308.5
Hydrophobic surface: 375.447	Hydrophilic surface: 152.153

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02316365
NCID-ZINC01682692