MMsINC Database Search


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MMsINC code: MMs02689917

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(C(C(=O)N1CCCC1)c1ccccc1)C(=O)C

InChI:

InChI=1/C14H17NO3/c1-11(16)18-13(12-7-3-2-4-8-12)14(17)15-9-5-6-10-15/h2-4,7-8,13H,5-6,9-10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6555 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.39293	SlogP: 2.0087	Reactive groups: 0

Topological Properties
Globularity: 0.189315	Sterimol/B1: 2.37608	Sterimol/B2: 3.1842	Sterimol/B3: 3.82821
Sterimol/B4: 8.96098	Sterimol/L: 12.3685

Surface and Volume Properties
Accessible surface: 481.711	Positive charged surface: 312.021	Negative charged surface: 169.691	Volume: 245
Hydrophobic surface: 421.612	Hydrophilic surface: 60.099

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.