MMsINC Database Search


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MMsINC code: MMs02042698

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

O(CC(O)CNc1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H21NO3/c1-13-3-5-14(6-4-13)18-11-15(19)12-21-17-9-7-16(20-2)8-10-17/h3-10,15,18-19H,11-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3947 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -3.34782	SlogP: 2.85542	Reactive groups: 0

Topological Properties
Globularity: 0.0127476	Sterimol/B1: 2.50735	Sterimol/B2: 2.53491	Sterimol/B3: 3.41016
Sterimol/B4: 5.92235	Sterimol/L: 19.7142

Surface and Volume Properties
Accessible surface: 581.065	Positive charged surface: 389.981	Negative charged surface: 191.084	Volume: 294.375
Hydrophobic surface: 505.569	Hydrophilic surface: 75.496

Pharmacophoric Properties
Hydrogen bond donors: 2	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.