MMsINC Database Search


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MMsINC code: MMs00617500

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

o1c2c(cc(OC)cc2)c(C(O)c2ccccc2)c1C

InChI:

InChI=1/C17H16O3/c1-11-16(17(18)12-6-4-3-5-7-12)14-10-13(19-2)8-9-15(14)20-11/h3-10,17-18H,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.527 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.7329	SlogP: 3.92702	Reactive groups: 0

Topological Properties
Globularity: 0.114137	Sterimol/B1: 2.13438	Sterimol/B2: 2.9998	Sterimol/B3: 4.38202
Sterimol/B4: 8.58224	Sterimol/L: 13.1441

Surface and Volume Properties
Accessible surface: 487.303	Positive charged surface: 289.375	Negative charged surface: 193.919	Volume: 265.375
Hydrophobic surface: 430.885	Hydrophilic surface: 56.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.