MMsINC Database Search


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MMsINC code: MMs03014985

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

O1CC(Cc2c1cc(OC)cc2)c1ccc(OC)cc1O

InChI:

InChI=1/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8829 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -3.06187	SlogP: 3.12807	Reactive groups: 0

Topological Properties
Globularity: 0.0600167	Sterimol/B1: 2.37006	Sterimol/B2: 3.16968	Sterimol/B3: 3.56855
Sterimol/B4: 5.99981	Sterimol/L: 18.2344

Surface and Volume Properties
Accessible surface: 528.081	Positive charged surface: 386.729	Negative charged surface: 141.352	Volume: 276
Hydrophobic surface: 455.457	Hydrophilic surface: 72.624

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.