MMsINC Database Search


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MMsINC code: MMs02863453

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

OC1(CCN(CC1)CC)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C15H21NO3/c1-2-16-10-8-15(19,9-11-16)13(14(17)18)12-6-4-3-5-7-12/h3-7,13,19H,2,8-11H2,1H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.789 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -1.86525	SlogP: 1.7016	Reactive groups: 0

Topological Properties
Globularity: 0.129603	Sterimol/B1: 2.67885	Sterimol/B2: 3.34239	Sterimol/B3: 4.36465
Sterimol/B4: 6.53432	Sterimol/L: 13.5946

Surface and Volume Properties
Accessible surface: 482.716	Positive charged surface: 338.736	Negative charged surface: 143.98	Volume: 261.875
Hydrophobic surface: 366.584	Hydrophilic surface: 116.132

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.