MMsINC Database Search


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MMsINC code: MMs03038296

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

O=Cc1c2cc(ccc2[nH]c1C1CCCCC1)C(C)C

InChI:

InChI=1/C18H23NO/c1-12(2)14-8-9-17-15(10-14)16(11-20)18(19-17)13-6-4-3-5-7-13/h8-13,19H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7898 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -5.3458	SlogP: 5.1515	Reactive groups: 1

Topological Properties
Globularity: 0.0710439	Sterimol/B1: 2.37616	Sterimol/B2: 4.28729	Sterimol/B3: 4.87388
Sterimol/B4: 5.14763	Sterimol/L: 16.0626

Surface and Volume Properties
Accessible surface: 530.668	Positive charged surface: 365.141	Negative charged surface: 159.441	Volume: 290.875
Hydrophobic surface: 422.32	Hydrophilic surface: 108.348

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.