MMsINC Database Search


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MMsINC code: MMs02301358

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

OC(=O)C1(N)CCCC1Cc1ccccc1

InChI:

InChI=1/C13H17NO2/c14-13(12(15)16)8-4-7-11(13)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,16)/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9047 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -1.93759	SlogP: 1.81127	Reactive groups: 0

Topological Properties
Globularity: 0.140902	Sterimol/B1: 3.18352	Sterimol/B2: 3.94451	Sterimol/B3: 4.03048
Sterimol/B4: 4.65246	Sterimol/L: 12.3529

Surface and Volume Properties
Accessible surface: 426.104	Positive charged surface: 269.891	Negative charged surface: 156.212	Volume: 223
Hydrophobic surface: 308.865	Hydrophilic surface: 117.239

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.