MMsINC Database Search


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MMsINC code: MMs03359665

Type: Neutral
Formula: C₁₅H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C15H21NO2/c1-11-5-4-6-12(2)16(11)15(17)13-7-9-14(18-3)10-8-13/h7-12H,4-6H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.123 kcal/mol

Physical Properties
Molecular Weight: 247.338 g/mol	logS: -2.88397	SlogP: 3.0983	Reactive groups: 0

Topological Properties
Globularity: 0.111778	Sterimol/B1: 2.17271	Sterimol/B2: 3.20966	Sterimol/B3: 5.40435
Sterimol/B4: 5.72718	Sterimol/L: 13.9471

Surface and Volume Properties
Accessible surface: 472.407	Positive charged surface: 337.295	Negative charged surface: 135.113	Volume: 254.375
Hydrophobic surface: 405.894	Hydrophilic surface: 66.513

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.