MMsINC Database Search


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MMsINC code: MMs02129536

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O1c2c(cccc2)C(O)CC1c1ccccc1

InChI:

InChI=1/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7593 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.32479	SlogP: 3.4348	Reactive groups: 0

Topological Properties
Globularity: 0.070838	Sterimol/B1: 3.03974	Sterimol/B2: 3.15208	Sterimol/B3: 3.66306
Sterimol/B4: 4.94408	Sterimol/L: 14.1178

Surface and Volume Properties
Accessible surface: 447.38	Positive charged surface: 261.731	Negative charged surface: 185.649	Volume: 227.875
Hydrophobic surface: 401.459	Hydrophilic surface: 45.921

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.