MMsINC Database Search


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MMsINC code: MMs00715182

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(Cc1cc(ccc1)C(=O)NCCC)c1ccccc1OC

InChI:

InChI=1/C18H21NO3/c1-3-11-19-18(20)15-8-6-7-14(12-15)13-22-17-10-5-4-9-16(17)21-2/h4-10,12H,3,11,13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6259 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.92865	SlogP: 3.6804	Reactive groups: 0

Topological Properties
Globularity: 0.0672454	Sterimol/B1: 3.04826	Sterimol/B2: 3.79294	Sterimol/B3: 5.17044
Sterimol/B4: 5.38392	Sterimol/L: 19.0655

Surface and Volume Properties
Accessible surface: 601.706	Positive charged surface: 402.704	Negative charged surface: 199.002	Volume: 307
Hydrophobic surface: 519.204	Hydrophilic surface: 82.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.