MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02882579

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(C)c1c2c(c3c(c1)cccc3)C(=O)CCC2

InChI:

InChI=1/C15H14O2/c1-17-14-9-10-5-2-3-6-11(10)15-12(14)7-4-8-13(15)16/h2-3,5-6,9H,4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9592 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.88561	SlogP: 3.36737	Reactive groups: 0

Topological Properties
Globularity: 0.0410966	Sterimol/B1: 2.37151	Sterimol/B2: 2.85511	Sterimol/B3: 3.0148
Sterimol/B4: 8.83747	Sterimol/L: 12.1604

Surface and Volume Properties
Accessible surface: 431.447	Positive charged surface: 287.458	Negative charged surface: 132.597	Volume: 224.25
Hydrophobic surface: 398.467	Hydrophilic surface: 32.98

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.