MMsINC Database Search


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MMsINC code: MMs01473067

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

Oc1cc(ccc1C(OCc1ccc(cc1)C(OC)=O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7099 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -4.02821	SlogP: 3.11062	Reactive groups: 0

Topological Properties
Globularity: 0.04019	Sterimol/B1: 2.31574	Sterimol/B2: 3.69339	Sterimol/B3: 3.76861
Sterimol/B4: 6.64559	Sterimol/L: 18.28

Surface and Volume Properties
Accessible surface: 573.033	Positive charged surface: 368.601	Negative charged surface: 204.432	Volume: 284.375
Hydrophobic surface: 451.293	Hydrophilic surface: 121.74

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.