MMsINC Database Search


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MMsINC code: MMs02617056

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

OC(=O)C1(NCCC1)Cc1cc(ccc1)C

InChI:

InChI=1/C13H17NO2/c1-10-4-2-5-11(8-10)9-13(12(15)16)6-3-7-14-13/h2,4-5,8,14H,3,6-7,9H2,1H3,(H,15,16)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0846 kcal/mol

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

Topological Properties
Globularity: 0.133334	Sterimol/B1: 3.39115	Sterimol/B2: 3.40938	Sterimol/B3: 3.59553
Sterimol/B4: 5.76549	Sterimol/L: 12.4764

Surface and Volume Properties
Accessible surface: 427.539	Positive charged surface: 284.336	Negative charged surface: 143.203	Volume: 223
Hydrophobic surface: 354.872	Hydrophilic surface: 72.667

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.