MMsINC Database Search


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MMsINC code: MMs02423397

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(C(=O)C1CCc2[nH]c3c(c2C1)cccc3)CC

InChI:

InChI=1/C15H17NO2/c1-2-18-15(17)10-7-8-14-12(9-10)11-5-3-4-6-13(11)16-14/h3-6,10,16H,2,7-9H2,1H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1078 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.74023	SlogP: 2.83584	Reactive groups: 0

Topological Properties
Globularity: 0.0241837	Sterimol/B1: 2.55204	Sterimol/B2: 3.34694	Sterimol/B3: 4.18325
Sterimol/B4: 4.56871	Sterimol/L: 16.3991

Surface and Volume Properties
Accessible surface: 484.624	Positive charged surface: 335.036	Negative charged surface: 144.251	Volume: 243.875
Hydrophobic surface: 400.656	Hydrophilic surface: 83.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.