MMsINC Database Search


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MMsINC code: MMs02617062

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

OC(=O)C1(NCCC1)Cc1ccc(cc1)C

InChI:

InChI=1/C13H17NO2/c1-10-3-5-11(6-4-10)9-13(12(15)16)7-2-8-14-13/h3-6,14H,2,7-9H2,1H3,(H,15,16)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0746 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.20899	SlogP: 1.74429	Reactive groups: 0

Topological Properties
Globularity: 0.127919	Sterimol/B1: 3.10904	Sterimol/B2: 3.4086	Sterimol/B3: 3.9154
Sterimol/B4: 4.81057	Sterimol/L: 13.1585

Surface and Volume Properties
Accessible surface: 433.501	Positive charged surface: 288.934	Negative charged surface: 144.567	Volume: 223.875
Hydrophobic surface: 358.081	Hydrophilic surface: 75.42

Pharmacophoric Properties
Hydrogen bond donors: 3	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.