MMsINC Database Search


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MMsINC code: MMs02225452

Type: Neutral
Formula: C₁₄H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)CC1CCCNC1C(O)=O

InChI:

InChI=1/C14H19NO3/c1-18-12-6-4-10(5-7-12)9-11-3-2-8-15-13(11)14(16)17/h4-7,11,13,15H,2-3,8-9H2,1H3,(H,16,17)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7071 kcal/mol

Physical Properties
Molecular Weight: 249.31 g/mol	logS: -1.86178	SlogP: 1.69047	Reactive groups: 0

Topological Properties
Globularity: 0.0666712	Sterimol/B1: 3.2118	Sterimol/B2: 3.39429	Sterimol/B3: 4.12309
Sterimol/B4: 5.44906	Sterimol/L: 13.724

Surface and Volume Properties
Accessible surface: 468.375	Positive charged surface: 335.323	Negative charged surface: 133.053	Volume: 245.625
Hydrophobic surface: 352.212	Hydrophilic surface: 116.163

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.