MMsINC Database Search


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MMsINC code: MMs01738022

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

o1cc(c2cc(OC)ccc12)C(O)c1ccc(OC)cc1

InChI:

InChI=1/C17H16O4/c1-19-12-5-3-11(4-6-12)17(18)15-10-21-16-8-7-13(20-2)9-14(15)16/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)=80.0126 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -4.46989	SlogP: 3.6272	Reactive groups: 0

Topological Properties
Globularity: 0.101503	Sterimol/B1: 2.67043	Sterimol/B2: 2.90698	Sterimol/B3: 4.97191
Sterimol/B4: 6.72507	Sterimol/L: 15.0108

Surface and Volume Properties
Accessible surface: 511.559	Positive charged surface: 326.788	Negative charged surface: 180.474	Volume: 274.375
Hydrophobic surface: 439.706	Hydrophilic surface: 71.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.