MMsINC Database Search


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MMsINC code: MMs00127351

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(C)C)CC(O)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C18H21NO2/c1-13(2)21-12-14(20)11-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,13-14,20H,11-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6772 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.00999	SlogP: 3.8468	Reactive groups: 0

Topological Properties
Globularity: 0.0507838	Sterimol/B1: 3.20611	Sterimol/B2: 3.64489	Sterimol/B3: 4.8001
Sterimol/B4: 7.09259	Sterimol/L: 14.9532

Surface and Volume Properties
Accessible surface: 558.483	Positive charged surface: 334.281	Negative charged surface: 211.4	Volume: 296.875
Hydrophobic surface: 480.484	Hydrophilic surface: 77.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.