MMsINC Database Search


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MMsINC code: MMs01738787

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC(CC1=O)c1ccccc1

InChI:

InChI=1/C18H17NO3/c1-22-16-9-7-14(8-10-16)18(21)19-12-15(11-17(19)20)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.49 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.5974	SlogP: 2.8515	Reactive groups: 0

Topological Properties
Globularity: 0.0776226	Sterimol/B1: 2.13363	Sterimol/B2: 3.82628	Sterimol/B3: 3.86997
Sterimol/B4: 8.63501	Sterimol/L: 13.6934

Surface and Volume Properties
Accessible surface: 530.229	Positive charged surface: 322.533	Negative charged surface: 207.696	Volume: 286.125
Hydrophobic surface: 442.1	Hydrophilic surface: 88.129

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