MMsINC Database Search


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MMsINC code: MMs02249630

Type: Neutral
Formula: C₁₈H₂₄O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C1CC(C)=C(CC1C(O)=O)C

InChI:

InChI=1/C18H24O5/c1-10-6-13(14(18(19)20)7-11(10)2)12-8-15(21-3)17(23-5)16(9-12)22-4/h8-9,13-14H,6-7H2,1-5H3,(H,19,20)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.042 kcal/mol

Physical Properties
Molecular Weight: 320.385 g/mol	logS: -2.59068	SlogP: 3.627	Reactive groups: 0

Topological Properties
Globularity: 0.193976	Sterimol/B1: 2.41785	Sterimol/B2: 5.71657	Sterimol/B3: 5.91922
Sterimol/B4: 7.55939	Sterimol/L: 15.0227

Surface and Volume Properties
Accessible surface: 569.327	Positive charged surface: 460.849	Negative charged surface: 108.479	Volume: 315
Hydrophobic surface: 473.521	Hydrophilic surface: 95.806

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02249631
NCID-ZINC01595293