MMsINC Database Search


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MMsINC code: MMs02304213

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(Cc1ccccc1)CCC(N)(C(OCC)=O)C

InChI:

InChI=1/C14H21NO3/c1-3-18-13(16)14(2,15)9-10-17-11-12-7-5-4-6-8-12/h4-8H,3,9-11,15H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1697 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.4568	SlogP: 2.1402	Reactive groups: 0

Topological Properties
Globularity: 0.0617432	Sterimol/B1: 2.943	Sterimol/B2: 3.61251	Sterimol/B3: 3.67734
Sterimol/B4: 4.95403	Sterimol/L: 17.7884

Surface and Volume Properties
Accessible surface: 540.243	Positive charged surface: 371.183	Negative charged surface: 169.06	Volume: 263.5
Hydrophobic surface: 415.894	Hydrophilic surface: 124.349

Pharmacophoric Properties
Hydrogen bond donors: 1	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.