MMsINC Database Search


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MMsINC code: MMs00534765

Type: Neutral
Formula: C₁₄H₁₇NO₃

SMILES:

O(CC)c1ccc(cc1)CC1CCC(=O)NC1=O

InChI:

InChI=1/C14H17NO3/c1-2-18-12-6-3-10(4-7-12)9-11-5-8-13(16)15-14(11)17/h3-4,6-7,11H,2,5,8-9H2,1H3,(H,15,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3582 kcal/mol

Physical Properties
Molecular Weight: 247.294 g/mol	logS: -2.34639	SlogP: 1.68057	Reactive groups: 0

Topological Properties
Globularity: 0.0551022	Sterimol/B1: 2.7415	Sterimol/B2: 3.59957	Sterimol/B3: 3.8938
Sterimol/B4: 4.83257	Sterimol/L: 15.3153

Surface and Volume Properties
Accessible surface: 476.221	Positive charged surface: 320.425	Negative charged surface: 155.796	Volume: 240.125
Hydrophobic surface: 347.634	Hydrophilic surface: 128.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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.