MMsINC Database Search


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MMsINC code: MMs01797574

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1c2c(cc3CCC(Oc3c2)(C)C)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C18H20O5/c1-10-12-7-11-5-6-18(2,3)23-14(11)9-15(12)22-17(20)13(10)8-16(19)21-4/h7,9H,5-6,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9256 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -4.49152	SlogP: 3.04577	Reactive groups: 1

Topological Properties
Globularity: 0.0762252	Sterimol/B1: 2.10143	Sterimol/B2: 2.64215	Sterimol/B3: 4.51538
Sterimol/B4: 6.36446	Sterimol/L: 17.4212

Surface and Volume Properties
Accessible surface: 552.363	Positive charged surface: 377.943	Negative charged surface: 174.421	Volume: 299.25
Hydrophobic surface: 423.295	Hydrophilic surface: 129.068

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.