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MMsINC code: MMs02380431

Type: Neutral
Formula: C₁₇H₁₆O₂

SMILES:

OC(=O)C1(CC1(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H16O2/c1-16(15(18)19)12-17(16,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5936 kcal/mol

Physical Properties
Molecular Weight: 252.313 g/mol	logS: -3.24163	SlogP: 3.4673	Reactive groups: 0

Topological Properties
Globularity: 0.300519	Sterimol/B1: 2.60183	Sterimol/B2: 3.86727	Sterimol/B3: 3.92519
Sterimol/B4: 6.77161	Sterimol/L: 11.9896

Surface and Volume Properties
Accessible surface: 470.942	Positive charged surface: 270.088	Negative charged surface: 200.854	Volume: 256.625
Hydrophobic surface: 387.787	Hydrophilic surface: 83.155

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

MMs02380432
NCID-ZINC03096026