MMsINC Database Search


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MMsINC code: MMs02050973

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1c2c(C3=C(CCC3)C1=O)c(OC(C(OCC)=O)C)cc(c2)C

InChI:

InChI=1/C18H20O5/c1-4-21-17(19)11(3)22-14-8-10(2)9-15-16(14)12-6-5-7-13(12)18(20)23-15/h8-9,11H,4-7H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7661 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -5.11842	SlogP: 3.18192	Reactive groups: 0

Topological Properties
Globularity: 0.0620732	Sterimol/B1: 2.29472	Sterimol/B2: 4.56378	Sterimol/B3: 5.26256
Sterimol/B4: 7.10298	Sterimol/L: 15.9448

Surface and Volume Properties
Accessible surface: 564.632	Positive charged surface: 381.783	Negative charged surface: 182.849	Volume: 302.125
Hydrophobic surface: 432.735	Hydrophilic surface: 131.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.