MMsINC Database Search


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MMsINC code: MMs02888582

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O(CC)c1ccc(cc1)C1CCC(=O)NC1=O

InChI:

InChI=1/C13H15NO3/c1-2-17-10-5-3-9(4-6-10)11-7-8-12(15)14-13(11)16/h3-6,11H,2,7-8H2,1H3,(H,14,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4309 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.46447	SlogP: 1.6055	Reactive groups: 0

Topological Properties
Globularity: 0.0731419	Sterimol/B1: 2.78597	Sterimol/B2: 3.2783	Sterimol/B3: 4.20964
Sterimol/B4: 4.65274	Sterimol/L: 14.9815

Surface and Volume Properties
Accessible surface: 452.56	Positive charged surface: 287.948	Negative charged surface: 164.611	Volume: 223.25
Hydrophobic surface: 308.192	Hydrophilic surface: 144.368

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.