MMsINC Database Search


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MMsINC code: MMs02451828

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)\C=C/c2ccccc2)cc1)CC

InChI:

InChI=1/C18H17NO3/c1-2-22-18(21)15-9-11-16(12-10-15)19-17(20)13-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H,19,20)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3445 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.56963	SlogP: 3.5152	Reactive groups: 0

Topological Properties
Globularity: 0.052513	Sterimol/B1: 2.55741	Sterimol/B2: 3.22381	Sterimol/B3: 4.48802
Sterimol/B4: 7.30592	Sterimol/L: 15.823

Surface and Volume Properties
Accessible surface: 570.438	Positive charged surface: 350.256	Negative charged surface: 220.182	Volume: 292.375
Hydrophobic surface: 483.162	Hydrophilic surface: 87.276

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.