MMsINC Database Search


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MMsINC code: MMs02313764

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(C)c1ccc(cc1)CC(N)C(OCCCC)=O

InChI:

InChI=1/C14H21NO3/c1-3-4-9-18-14(16)13(15)10-11-5-7-12(17-2)8-6-11/h5-8,13H,3-4,9-10,15H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9854 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -2.61402	SlogP: 1.90827	Reactive groups: 0

Topological Properties
Globularity: 0.0265167	Sterimol/B1: 2.38587	Sterimol/B2: 2.82259	Sterimol/B3: 3.206
Sterimol/B4: 6.10125	Sterimol/L: 18.2619

Surface and Volume Properties
Accessible surface: 537.635	Positive charged surface: 389.311	Negative charged surface: 148.324	Volume: 260.375
Hydrophobic surface: 425.267	Hydrophilic surface: 112.368

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.