MMsINC Database Search


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MMsINC code: MMs02372904

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

O(CCCCCC)c1ccc(cc1)C(=O)NOC

InChI:

InChI=1/C14H21NO3/c1-3-4-5-6-11-18-13-9-7-12(8-10-13)14(16)15-17-2/h7-10H,3-6,11H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.199 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -3.91059	SlogP: 2.9369	Reactive groups: 0

Topological Properties
Globularity: 0.0117884	Sterimol/B1: 2.37515	Sterimol/B2: 2.37644	Sterimol/B3: 3.25301
Sterimol/B4: 5.765	Sterimol/L: 19.5266

Surface and Volume Properties
Accessible surface: 547.186	Positive charged surface: 392.102	Negative charged surface: 155.084	Volume: 260.75
Hydrophobic surface: 453.312	Hydrophilic surface: 93.874

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.