MMsINC Database Search


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MMsINC code: MMs02477162

Type: Neutral
Formula: C₁₇H₁₄O₆

SMILES:

O1c2c(C=CC1)c1c(C(=O)C(O)C(C=C1)\C=C/C=O)c(O)c2O

InChI:

InChI=1/C17H14O6/c18-7-1-3-9-5-6-10-11-4-2-8-23-17(11)16(22)15(21)12(10)14(20)13(9)19/h1-7,9,13,19,21-22H,8H2/b3-1-/t9-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.252 kcal/mol

Physical Properties
Molecular Weight: 314.293 g/mol	logS: -2.36502	SlogP: 1.4451	Reactive groups: 1

Topological Properties
Globularity: 0.222928	Sterimol/B1: 3.75196	Sterimol/B2: 3.9314	Sterimol/B3: 4.35255
Sterimol/B4: 6.36456	Sterimol/L: 12.0152

Surface and Volume Properties
Accessible surface: 495.97	Positive charged surface: 311.963	Negative charged surface: 184.007	Volume: 272.5
Hydrophobic surface: 223.823	Hydrophilic surface: 272.147

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.