MMsINC Database Search


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MMsINC code: MMs02243198

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O(C)c1cc(OC)c(O)cc1C(C=C)c1ccccc1O

InChI:

InChI=1/C17H18O4/c1-4-11(12-7-5-6-8-14(12)18)13-9-15(19)17(21-3)10-16(13)20-2/h4-11,18-19H,1H2,2-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.807 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.56236	SlogP: 3.4329	Reactive groups: 0

Topological Properties
Globularity: 0.271263	Sterimol/B1: 2.53347	Sterimol/B2: 4.0143	Sterimol/B3: 5.91966
Sterimol/B4: 8.03845	Sterimol/L: 13.598

Surface and Volume Properties
Accessible surface: 524.734	Positive charged surface: 361.385	Negative charged surface: 163.349	Volume: 281.125
Hydrophobic surface: 391.114	Hydrophilic surface: 133.62

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.