MMsINC Database Search


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MMsINC code: MMs02247917

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

Oc1cc(ccc1O)C(OCCc1ccccc1)CNC

InChI:

InChI=1/C17H21NO3/c1-18-12-17(14-7-8-15(19)16(20)11-14)21-10-9-13-5-3-2-4-6-13/h2-8,11,17-20H,9-10,12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8139 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -2.37349	SlogP: 2.71307	Reactive groups: 0

Topological Properties
Globularity: 0.0871735	Sterimol/B1: 1.969	Sterimol/B2: 3.69856	Sterimol/B3: 3.98832
Sterimol/B4: 8.26867	Sterimol/L: 16.7415

Surface and Volume Properties
Accessible surface: 574.323	Positive charged surface: 401.158	Negative charged surface: 173.166	Volume: 293.125
Hydrophobic surface: 462.29	Hydrophilic surface: 112.033

Pharmacophoric Properties
Hydrogen bond donors: 3	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.