MMsINC Database Search


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MMsINC code: MMs01738075

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C)c1ccc(cc1)C1N(CCC2(O)C1CCCC2)C(=O)C

InChI:

InChI=1/C18H25NO3/c1-13(20)19-12-11-18(21)10-4-3-5-16(18)17(19)14-6-8-15(22-2)9-7-14/h6-9,16-17,21H,3-5,10-12H2,1-2H3/t16-,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.135 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -2.97653	SlogP: 3.0053	Reactive groups: 0

Topological Properties
Globularity: 0.156453	Sterimol/B1: 2.02422	Sterimol/B2: 3.4695	Sterimol/B3: 4.23637
Sterimol/B4: 9.01475	Sterimol/L: 14.1592

Surface and Volume Properties
Accessible surface: 513.506	Positive charged surface: 389.277	Negative charged surface: 124.229	Volume: 302.75
Hydrophobic surface: 453.689	Hydrophilic surface: 59.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.