MMsINC Database Search


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MMsINC code: MMs01744000

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

O1C=C(C(=O)c2c1c(C)c(O)cc2)c1cc2OCCOc2cc1

InChI:

InChI=1/C18H14O5/c1-10-14(19)4-3-12-17(20)13(9-23-18(10)12)11-2-5-15-16(8-11)22-7-6-21-15/h2-5,8-9,19H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4743 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -4.3074	SlogP: 3.08802	Reactive groups: 1

Topological Properties
Globularity: 0.0312509	Sterimol/B1: 2.0958	Sterimol/B2: 2.69573	Sterimol/B3: 3.38704
Sterimol/B4: 6.42461	Sterimol/L: 17.0332

Surface and Volume Properties
Accessible surface: 532.893	Positive charged surface: 339.491	Negative charged surface: 193.403	Volume: 280.875
Hydrophobic surface: 437.533	Hydrophilic surface: 95.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.