MMsINC Database Search


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MMsINC code: MMs03082689

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

Oc1c(c2[nH]c3c(c2cc1C)cccc3)CC=C(C)C

InChI:

InChI=1/C18H19NO/c1-11(2)8-9-14-17-15(10-12(3)18(14)20)13-6-4-5-7-16(13)19-17/h4-8,10,19-20H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.255 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -5.13894	SlogP: 4.84379	Reactive groups: 0

Topological Properties
Globularity: 0.0729937	Sterimol/B1: 2.07191	Sterimol/B2: 3.22266	Sterimol/B3: 3.53454
Sterimol/B4: 8.72659	Sterimol/L: 14.6198

Surface and Volume Properties
Accessible surface: 518.745	Positive charged surface: 317.021	Negative charged surface: 190.368	Volume: 277.25
Hydrophobic surface: 466.153	Hydrophilic surface: 52.592

Pharmacophoric Properties
Hydrogen bond donors: 2	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.