MMsINC Database Search


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MMsINC code: MMs01744002

Type: Neutral
Formula: C₁₈H₁₆O₅

SMILES:

O1C=C(Oc2ccc(OCC)cc2)C(=O)c2c1c(C)c(O)cc2

InChI:

InChI=1/C18H16O5/c1-3-21-12-4-6-13(7-5-12)23-16-10-22-18-11(2)15(19)9-8-14(18)17(16)20/h4-10,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0256 kcal/mol

Physical Properties
Molecular Weight: 312.321 g/mol	logS: -4.47664	SlogP: 3.59482	Reactive groups: 1

Topological Properties
Globularity: 0.0420502	Sterimol/B1: 3.32021	Sterimol/B2: 3.37285	Sterimol/B3: 4.19447
Sterimol/B4: 6.25881	Sterimol/L: 17.4986

Surface and Volume Properties
Accessible surface: 562	Positive charged surface: 345.89	Negative charged surface: 216.109	Volume: 289.625
Hydrophobic surface: 443.822	Hydrophilic surface: 118.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.