MMsINC Database Search


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MMsINC code: MMs00534764

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3773 kcal/mol

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

Topological Properties
Globularity: 0.0696303	Sterimol/B1: 2.68157	Sterimol/B2: 3.64981	Sterimol/B3: 4.09709
Sterimol/B4: 4.24548	Sterimol/L: 15.4732

Surface and Volume Properties
Accessible surface: 477.678	Positive charged surface: 320.377	Negative charged surface: 157.301	Volume: 239.625
Hydrophobic surface: 347.558	Hydrophilic surface: 130.12

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.