MMsINC Database Search


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

MMsINC code: MMs02437768

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

Oc1cc2c(cc1O)CCCCC2=O

InChI:

InChI=1/C11H12O3/c12-9-4-2-1-3-7-5-10(13)11(14)6-8(7)9/h5-6,13-14H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8131 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.06212	SlogP: 2.00687	Reactive groups: 0

Topological Properties
Globularity: 0.101095	Sterimol/B1: 2.64145	Sterimol/B2: 2.99433	Sterimol/B3: 3.42189
Sterimol/B4: 5.34163	Sterimol/L: 10.713

Surface and Volume Properties
Accessible surface: 377.572	Positive charged surface: 242.24	Negative charged surface: 135.333	Volume: 181.25
Hydrophobic surface: 242.946	Hydrophilic surface: 134.626

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.