MMsINC Database Search


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MMsINC code: MMs02625387

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1c2c(c(O)c(C)c(O)c2C)C(=O)CC1c1ccc(O)cc1

InChI:

InChI=1/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2116 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -2.77392	SlogP: 3.22224	Reactive groups: 0

Topological Properties
Globularity: 0.0539602	Sterimol/B1: 3.35426	Sterimol/B2: 3.44601	Sterimol/B3: 4.81992
Sterimol/B4: 5.0188	Sterimol/L: 15.5962

Surface and Volume Properties
Accessible surface: 517.71	Positive charged surface: 330.451	Negative charged surface: 187.259	Volume: 275.75
Hydrophobic surface: 360.662	Hydrophilic surface: 157.048

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.