MMsINC Database Search


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MMsINC code: MMs02219912

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O=C(C)c1ccc(cc1)Cc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H17NO2/c1-12(19)16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)18-13(2)20/h3-10H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3055 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.02298	SlogP: 3.43837	Reactive groups: 0

Topological Properties
Globularity: 0.0923431	Sterimol/B1: 2.25711	Sterimol/B2: 3.44742	Sterimol/B3: 4.19264
Sterimol/B4: 6.47722	Sterimol/L: 16.4756

Surface and Volume Properties
Accessible surface: 529.605	Positive charged surface: 308.799	Negative charged surface: 220.806	Volume: 273.5
Hydrophobic surface: 436.154	Hydrophilic surface: 93.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.