MMsINC Database Search


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MMsINC code: MMs01080284

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(C)c1cc(NC(=O)CCCCC)ccc1OC

InChI:

InChI=1/C14H21NO3/c1-4-5-6-7-14(16)15-11-8-9-12(17-2)13(10-11)18-3/h8-10H,4-7H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.151 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -3.44252	SlogP: 3.2226	Reactive groups: 0

Topological Properties
Globularity: 0.0227076	Sterimol/B1: 2.71381	Sterimol/B2: 3.26177	Sterimol/B3: 4.39812
Sterimol/B4: 5.14725	Sterimol/L: 17.3458

Surface and Volume Properties
Accessible surface: 527.774	Positive charged surface: 420.96	Negative charged surface: 106.813	Volume: 264.125
Hydrophobic surface: 445.408	Hydrophilic surface: 82.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.