MMsINC Database Search


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MMsINC code: MMs02253970

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

OC(=O)CC1Cc2cc(ccc2CC1c1ccccc1)C

InChI:

InChI=1/C19H20O2/c1-13-7-8-15-11-18(14-5-3-2-4-6-14)17(12-19(20)21)10-16(15)9-13/h2-9,17-18H,10-12H2,1H3,(H,20,21)/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7432 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -4.67607	SlogP: 3.96826	Reactive groups: 0

Topological Properties
Globularity: 0.137621	Sterimol/B1: 3.64917	Sterimol/B2: 3.75943	Sterimol/B3: 3.84989
Sterimol/B4: 6.4686	Sterimol/L: 15.2052

Surface and Volume Properties
Accessible surface: 517.127	Positive charged surface: 313.105	Negative charged surface: 204.021	Volume: 284.625
Hydrophobic surface: 428.084	Hydrophilic surface: 89.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02253971
NCID-ZINC01600900