MMsINC Database Search


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MMsINC code: MMs02223063

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O1c2c(C3CC1(CCC3=C(C)C)C)c(O)c(C(=O)C)c(O)c2

InChI:

InChI=1/C18H22O4/c1-9(2)11-5-6-18(4)8-12(11)16-14(22-18)7-13(20)15(10(3)19)17(16)21/h7,12,20-21H,5-6,8H2,1-4H3/t12-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7604 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -3.32364	SlogP: 4.0554	Reactive groups: 0

Topological Properties
Globularity: 0.205352	Sterimol/B1: 2.38824	Sterimol/B2: 2.83066	Sterimol/B3: 5.22344
Sterimol/B4: 7.96223	Sterimol/L: 12.6771

Surface and Volume Properties
Accessible surface: 520.948	Positive charged surface: 349.815	Negative charged surface: 171.133	Volume: 293
Hydrophobic surface: 391.842	Hydrophilic surface: 129.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.