MMsINC Database Search


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MMsINC code: MMs00001330

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(CCCC)c1ccc(cc1)C(N)C(OCC)=O

InChI:

InChI=1/C14H21NO3/c1-3-5-10-18-12-8-6-11(7-9-12)13(15)14(16)17-4-2/h6-9,13H,3-5,10,15H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8318 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.87976	SlogP: 2.5239	Reactive groups: 0

Topological Properties
Globularity: 0.0687405	Sterimol/B1: 3.06008	Sterimol/B2: 3.86066	Sterimol/B3: 4.67472
Sterimol/B4: 5.82947	Sterimol/L: 16.7367

Surface and Volume Properties
Accessible surface: 544.762	Positive charged surface: 385.518	Negative charged surface: 159.243	Volume: 261.375
Hydrophobic surface: 407.17	Hydrophilic surface: 137.592

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.