MMsINC Database Search


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MMsINC code: MMs02670131

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

Oc1c(C)c(O)c(cc1C\C=C\c1ccccc1)C(OC)=O

InChI:

InChI=1/C18H18O4/c1-12-16(19)14(11-15(17(12)20)18(21)22-2)10-6-9-13-7-4-3-5-8-13/h3-9,11,19-20H,10H2,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1522 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.13883	SlogP: 3.44869	Reactive groups: 0

Topological Properties
Globularity: 0.101196	Sterimol/B1: 2.18021	Sterimol/B2: 3.05676	Sterimol/B3: 4.68325
Sterimol/B4: 9.7287	Sterimol/L: 14.6896

Surface and Volume Properties
Accessible surface: 562.392	Positive charged surface: 369.342	Negative charged surface: 193.05	Volume: 295.125
Hydrophobic surface: 456.582	Hydrophilic surface: 105.81

Pharmacophoric Properties
Hydrogen bond donors: 2	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.