MMsINC Database Search


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MMsINC code: MMs03214967

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

o1c2cc(O)ccc2cc1-c1cc(O)c(CC=C(C)C)c(O)c1

InChI:

InChI=1/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9536 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -5.9585	SlogP: 4.72527	Reactive groups: 0

Topological Properties
Globularity: 0.0464135	Sterimol/B1: 2.49869	Sterimol/B2: 3.29721	Sterimol/B3: 4.70964
Sterimol/B4: 5.62561	Sterimol/L: 17.7585

Surface and Volume Properties
Accessible surface: 564.757	Positive charged surface: 349.011	Negative charged surface: 209.934	Volume: 299.25
Hydrophobic surface: 423.981	Hydrophilic surface: 140.776

Pharmacophoric Properties
Hydrogen bond donors: 3	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.