MMsINC Database Search


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MMsINC code: MMs02307274

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O1c2c(cc(OC)cc2)C(=O)CC1c1ccc(OC)cc1

InChI:

InChI=1/C17H16O4/c1-19-12-5-3-11(4-6-12)17-10-15(18)14-9-13(20-2)7-8-16(14)21-17/h3-9,17H,10H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2733 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.63959	SlogP: 3.5058	Reactive groups: 0

Topological Properties
Globularity: 0.0406431	Sterimol/B1: 2.38682	Sterimol/B2: 2.7278	Sterimol/B3: 3.70596
Sterimol/B4: 6.415	Sterimol/L: 17.9745

Surface and Volume Properties
Accessible surface: 527.513	Positive charged surface: 359.545	Negative charged surface: 167.968	Volume: 273.375
Hydrophobic surface: 461.958	Hydrophilic surface: 65.555

Pharmacophoric Properties
Hydrogen bond donors: 0	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.