MMsINC Database Search


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MMsINC code: MMs00002518

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

O(C(=O)c1[nH]c2c(cc(cc2)CCCC)c1)CC

InChI:

InChI=1/C15H19NO2/c1-3-5-6-11-7-8-13-12(9-11)10-14(16-13)15(17)18-4-2/h7-10,16H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.8115 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -4.55622	SlogP: 3.68717	Reactive groups: 0

Topological Properties
Globularity: 0.0356582	Sterimol/B1: 2.21137	Sterimol/B2: 3.1711	Sterimol/B3: 4.53631
Sterimol/B4: 5.1673	Sterimol/L: 18.5612

Surface and Volume Properties
Accessible surface: 532.769	Positive charged surface: 351.374	Negative charged surface: 175.194	Volume: 253.625
Hydrophobic surface: 415.909	Hydrophilic surface: 116.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.