MMsINC Database Search


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MMsINC code: MMs02091942

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O1c2c(C(=O)CC1c1ccc(O)cc1)c(OC)cc(OC)c2

InChI:

InChI=1/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8988 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.27764	SlogP: 3.2114	Reactive groups: 0

Topological Properties
Globularity: 0.0426504	Sterimol/B1: 2.42727	Sterimol/B2: 3.17321	Sterimol/B3: 3.49652
Sterimol/B4: 7.07916	Sterimol/L: 15.8281

Surface and Volume Properties
Accessible surface: 528.791	Positive charged surface: 373.676	Negative charged surface: 155.115	Volume: 278
Hydrophobic surface: 424.711	Hydrophilic surface: 104.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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.