MMsINC Database Search


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MMsINC code: MMs01482952

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

Oc1cc(ccc1)C(OCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C16H14O5/c1-20-15(18)12-7-5-11(6-8-12)10-21-16(19)13-3-2-4-14(17)9-13/h2-9,17H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6009 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -3.55429	SlogP: 2.8022	Reactive groups: 0

Topological Properties
Globularity: 0.0455715	Sterimol/B1: 3.09449	Sterimol/B2: 3.34104	Sterimol/B3: 4.3304
Sterimol/B4: 5.42724	Sterimol/L: 18.1524

Surface and Volume Properties
Accessible surface: 545.826	Positive charged surface: 339.776	Negative charged surface: 206.049	Volume: 267.625
Hydrophobic surface: 410.621	Hydrophilic surface: 135.205

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.