MMsINC Database Search


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MMsINC code: MMs02880440

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CCNC(OCc1ccccc1)=O)c1ccc(cc1)CC

InChI:

InChI=1/C18H21NO3/c1-2-15-8-10-17(11-9-15)21-13-12-19-18(20)22-14-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3561 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.44169	SlogP: 3.82057	Reactive groups: 0

Topological Properties
Globularity: 0.0407307	Sterimol/B1: 3.25522	Sterimol/B2: 3.62946	Sterimol/B3: 4.14635
Sterimol/B4: 5.76623	Sterimol/L: 19.5306

Surface and Volume Properties
Accessible surface: 619.142	Positive charged surface: 396.273	Negative charged surface: 222.869	Volume: 306.875
Hydrophobic surface: 523.2	Hydrophilic surface: 95.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.