MMsINC Database Search


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MMsINC code: MMs01744261

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1C=C(C(=O)c2c1c(C)c(O)cc2)c1cc2OCCCOc2cc1

InChI:

InChI=1/C19H16O5/c1-11-15(20)5-4-13-18(21)14(10-24-19(11)13)12-3-6-16-17(9-12)23-8-2-7-22-16/h3-6,9-10,20H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3931 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -4.50917	SlogP: 3.47812	Reactive groups: 1

Topological Properties
Globularity: 0.0461565	Sterimol/B1: 2.26896	Sterimol/B2: 3.12167	Sterimol/B3: 3.74366
Sterimol/B4: 6.1995	Sterimol/L: 16.8982

Surface and Volume Properties
Accessible surface: 549.125	Positive charged surface: 358.082	Negative charged surface: 191.043	Volume: 297
Hydrophobic surface: 454.918	Hydrophilic surface: 94.207

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.