MMsINC Database Search


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MMsINC code: MMs00108818

Type: Neutral
Formula: C₁₆H₁₄O₂

SMILES:

OC(=O)C1CC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14O2/c17-15(18)14-11-16(14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.262 kcal/mol

Physical Properties
Molecular Weight: 238.286 g/mol	logS: -3.03986	SlogP: 3.0772	Reactive groups: 0

Topological Properties
Globularity: 0.222278	Sterimol/B1: 2.2166	Sterimol/B2: 3.17412	Sterimol/B3: 4.04307
Sterimol/B4: 7.71821	Sterimol/L: 12.0164

Surface and Volume Properties
Accessible surface: 447.306	Positive charged surface: 256.765	Negative charged surface: 190.542	Volume: 240.125
Hydrophobic surface: 354.082	Hydrophilic surface: 93.224

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

MMs00108819
ASINEX-ZINC00285756