MMsINC Database Search


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MMsINC code: MMs03781214

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

Oc1cc2[nH]c3c(cc(cc3)C)c2cc1CC=C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4563 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -5.45239	SlogP: 4.84379	Reactive groups: 0

Topological Properties
Globularity: 0.0643612	Sterimol/B1: 2.04865	Sterimol/B2: 3.24449	Sterimol/B3: 3.97134
Sterimol/B4: 8.15557	Sterimol/L: 14.839

Surface and Volume Properties
Accessible surface: 527.215	Positive charged surface: 318.684	Negative charged surface: 196.575	Volume: 279.5
Hydrophobic surface: 454.597	Hydrophilic surface: 72.618

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.