MMsINC Database Search


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MMsINC code: MMs00500592

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O=C1C(C(=O)C)C(N(C1=O)C1CCCCC1)c1ccccc1

InChI:

InChI=1/C18H21NO3/c1-12(20)15-16(13-8-4-2-5-9-13)19(18(22)17(15)21)14-10-6-3-7-11-14/h2,4-5,8-9,14-16H,3,6-7,10-11H2,1H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7516 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.47154	SlogP: 2.7724	Reactive groups: 0

Topological Properties
Globularity: 0.175205	Sterimol/B1: 2.5636	Sterimol/B2: 3.48535	Sterimol/B3: 4.15679
Sterimol/B4: 8.64203	Sterimol/L: 13.5226

Surface and Volume Properties
Accessible surface: 522.276	Positive charged surface: 319.828	Negative charged surface: 202.448	Volume: 296.625
Hydrophobic surface: 427.17	Hydrophilic surface: 95.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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