MMsINC Database Search


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MMsINC code: MMs03324639

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

OC(=O)c1c2CC(CCc2cc2c1cccc2)C(C)(C)C

InChI:

InChI=1/C19H22O2/c1-19(2,3)14-9-8-13-10-12-6-4-5-7-15(12)17(18(20)21)16(13)11-14/h4-7,10,14H,8-9,11H2,1-3H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.449 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -7.16928	SlogP: 4.68894	Reactive groups: 0

Topological Properties
Globularity: 0.0654088	Sterimol/B1: 2.80242	Sterimol/B2: 3.83171	Sterimol/B3: 3.99509
Sterimol/B4: 6.21569	Sterimol/L: 14.8289

Surface and Volume Properties
Accessible surface: 512.766	Positive charged surface: 299.749	Negative charged surface: 201.645	Volume: 292.375
Hydrophobic surface: 381.676	Hydrophilic surface: 131.09

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03324640
PUBCHEM-ZINC05613712