MMsINC Database Search


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MMsINC code: MMs02286231

Type: Neutral
Formula: C₂₀H₂₀O₂

SMILES:

OC(=O)c1ccccc1CC1Cc2c(C1)cc1CCCc1c2

InChI:

InChI=1/C20H20O2/c21-20(22)19-7-2-1-4-16(19)8-13-9-17-11-14-5-3-6-15(14)12-18(17)10-13/h1-2,4,7,11-13H,3,5-6,8-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.082 kcal/mol

Physical Properties
Molecular Weight: 292.378 g/mol	logS: -6.0937	SlogP: 3.83085	Reactive groups: 0

Topological Properties
Globularity: 0.0681101	Sterimol/B1: 2.51569	Sterimol/B2: 3.34616	Sterimol/B3: 3.73136
Sterimol/B4: 6.89042	Sterimol/L: 15.9343

Surface and Volume Properties
Accessible surface: 538.487	Positive charged surface: 354.632	Negative charged surface: 183.855	Volume: 297.125
Hydrophobic surface: 464.236	Hydrophilic surface: 74.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02286232
NCID-ZINC01645337