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MMsINC code: MMs02877422

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1C(C1C(O)=O)c1cc(OCc2ccccc2)c(OC)cc1

InChI:

InChI=1/C17H16O5/c1-20-13-8-7-12(15-16(22-15)17(18)19)9-14(13)21-10-11-5-3-2-4-6-11/h2-9,15-16H,10H2,1H3,(H,18,19)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8743 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.51442	SlogP: 3.1606	Reactive groups: 1

Topological Properties
Globularity: 0.0755002	Sterimol/B1: 2.18012	Sterimol/B2: 3.33024	Sterimol/B3: 4.0508
Sterimol/B4: 10.6786	Sterimol/L: 15.7186

Surface and Volume Properties
Accessible surface: 571.053	Positive charged surface: 356.77	Negative charged surface: 214.283	Volume: 283.5
Hydrophobic surface: 435.082	Hydrophilic surface: 135.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02877423
PUBCHEM-ZINC02155688