MMsINC Database Search


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

MMsINC code: MMs02552996

Type: Ionized
Formula: C₁₅H₁₅O₃-

SMILES:

OC1(CCCCC1)C#Cc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H16O3/c16-14(17)13-6-4-5-12(11-13)7-10-15(18)8-2-1-3-9-15/h4-6,11,18H,1-3,8-9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9749 kcal/mol

Physical Properties
Molecular Weight: 243.282 g/mol	logS: -3.78513	SlogP: 1.09681	Reactive groups: 0

Topological Properties
Globularity: 0.112987	Sterimol/B1: 2.42517	Sterimol/B2: 3.51695	Sterimol/B3: 4.56204
Sterimol/B4: 6.60349	Sterimol/L: 13.8746

Surface and Volume Properties
Accessible surface: 480.397	Positive charged surface: 283.092	Negative charged surface: 197.304	Volume: 239.625
Hydrophobic surface: 348.098	Hydrophilic surface: 132.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02552995
OAKWOOD-ZINC04299334