MMsINC Database Search


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MMsINC code: MMs02867262

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)CCCC)CC

InChI:

InChI=1/C14H19NO3/c1-3-5-10-13(16)15-12-9-7-6-8-11(12)14(17)18-4-2/h6-9H,3-5,10H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3379 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -3.53548	SlogP: 2.992	Reactive groups: 0

Topological Properties
Globularity: 0.0224913	Sterimol/B1: 2.56385	Sterimol/B2: 3.30664	Sterimol/B3: 3.98695
Sterimol/B4: 6.92239	Sterimol/L: 16.2885

Surface and Volume Properties
Accessible surface: 527.393	Positive charged surface: 369.76	Negative charged surface: 157.633	Volume: 253.5
Hydrophobic surface: 420.825	Hydrophilic surface: 106.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.