MMsINC Database Search


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MMsINC code: MMs03332092

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O1N=C(CC1c1ccc(OC)cc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H17NO3/c1-19-14-7-3-12(4-8-14)16-11-17(21-18-16)13-5-9-15(20-2)10-6-13/h3-10,17H,11H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1093 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.81676	SlogP: 3.665	Reactive groups: 0

Topological Properties
Globularity: 0.0673912	Sterimol/B1: 2.08703	Sterimol/B2: 2.59391	Sterimol/B3: 5.3937
Sterimol/B4: 5.39727	Sterimol/L: 18.4648

Surface and Volume Properties
Accessible surface: 537.196	Positive charged surface: 362.638	Negative charged surface: 174.558	Volume: 279.375
Hydrophobic surface: 473.027	Hydrophilic surface: 64.169

Pharmacophoric Properties
Hydrogen bond donors: 0	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.