MMsINC Database Search


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MMsINC code: MMs00724288

Type: Neutral
Formula: C₁₄H₂₁NO₄

SMILES:

O(CCC)c1cc(ccc1OC)C(N)CC(OC)=O

InChI:

InChI=1/C14H21NO4/c1-4-7-19-13-8-10(5-6-12(13)17-2)11(15)9-14(16)18-3/h5-6,8,11H,4,7,9,15H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9604 kcal/mol

Physical Properties
Molecular Weight: 267.325 g/mol	logS: -1.96963	SlogP: 2.1424	Reactive groups: 1

Topological Properties
Globularity: 0.0664815	Sterimol/B1: 2.01091	Sterimol/B2: 3.22552	Sterimol/B3: 3.85507
Sterimol/B4: 9.75478	Sterimol/L: 14.4733

Surface and Volume Properties
Accessible surface: 550.489	Positive charged surface: 433.336	Negative charged surface: 117.153	Volume: 269.5
Hydrophobic surface: 428.07	Hydrophilic surface: 122.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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.