MMsINC Database Search


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MMsINC code: MMs02543014

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

o1c(ccc1COc1ccc(OCC)cc1)C(OC)=O

InChI:

InChI=1/C15H16O5/c1-3-18-11-4-6-12(7-5-11)19-10-13-8-9-14(20-13)15(16)17-2/h4-9H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9908 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -3.86697	SlogP: 3.3103	Reactive groups: 0

Topological Properties
Globularity: 0.0463275	Sterimol/B1: 2.49517	Sterimol/B2: 4.01161	Sterimol/B3: 4.74232
Sterimol/B4: 5.24696	Sterimol/L: 18.5536

Surface and Volume Properties
Accessible surface: 556.251	Positive charged surface: 366.409	Negative charged surface: 189.842	Volume: 263.25
Hydrophobic surface: 453.91	Hydrophilic surface: 102.341

Pharmacophoric Properties
Hydrogen bond donors: 0	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.