MMsINC Database Search


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MMsINC code: MMs02455638

Type: Neutral
Formula: C₁₈H₁₄O₅

SMILES:

OC1Cc2c(CC1)c(O)c1c(C(=O)c3c(cccc3)C1=O)c2O

InChI:

InChI=1/C18H14O5/c19-8-5-6-11-12(7-8)18(23)14-13(17(11)22)15(20)9-3-1-2-4-10(9)16(14)21/h1-4,8,19,22-23H,5-7H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5314 kcal/mol

Physical Properties
Molecular Weight: 310.305 g/mol	logS: -3.37923	SlogP: 1.72274	Reactive groups: 0

Topological Properties
Globularity: 0.0219153	Sterimol/B1: 2.83515	Sterimol/B2: 3.06288	Sterimol/B3: 3.93496
Sterimol/B4: 5.11257	Sterimol/L: 15.5762

Surface and Volume Properties
Accessible surface: 494.654	Positive charged surface: 313.149	Negative charged surface: 181.505	Volume: 273.375
Hydrophobic surface: 314.328	Hydrophilic surface: 180.326

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.