MMsINC Database Search


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MMsINC code: MMs01234369

Type: Neutral
Formula: C₁₉H₁₈O₇

SMILES:

O1c2c(cc(CC)c(OC)c2)C(O)=C(c2oc(cc2)C(OCC)=O)C1=O

InChI:

InChI=1/C19H18O7/c1-4-10-8-11-15(9-14(10)23-3)26-19(22)16(17(11)20)12-6-7-13(25-12)18(21)24-5-2/h6-9,20H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3726 kcal/mol

Physical Properties
Molecular Weight: 358.346 g/mol	logS: -5.56207	SlogP: 3.37257	Reactive groups: 0

Topological Properties
Globularity: 0.0749413	Sterimol/B1: 2.30085	Sterimol/B2: 2.58221	Sterimol/B3: 5.72301
Sterimol/B4: 7.1583	Sterimol/L: 17.8735

Surface and Volume Properties
Accessible surface: 624.725	Positive charged surface: 418.782	Negative charged surface: 205.943	Volume: 324.625
Hydrophobic surface: 441.299	Hydrophilic surface: 183.426

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.