MMsINC Database Search


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

MMsINC code: MMs02381053

Type: Neutral
Formula: C₁₈H₃₄O₃

SMILES:

OC1CCC(CCCCCC)C1CCCCCCC(O)=O

InChI:

InChI=1/C18H34O3/c1-2-3-4-7-10-15-13-14-17(19)16(15)11-8-5-6-9-12-18(20)21/h15-17,19H,2-14H2,1H3,(H,20,21)/t15-,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6793 kcal/mol

Physical Properties
Molecular Weight: 298.467 g/mol	logS: -5.13676	SlogP: 4.7691	Reactive groups: 0

Topological Properties
Globularity: 0.0342406	Sterimol/B1: 2.21647	Sterimol/B2: 3.02545	Sterimol/B3: 3.67264
Sterimol/B4: 7.59349	Sterimol/L: 22.0508

Surface and Volume Properties
Accessible surface: 646.938	Positive charged surface: 505.867	Negative charged surface: 141.071	Volume: 333.375
Hydrophobic surface: 480.182	Hydrophilic surface: 166.756

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02381054
NCID-ZINC03812852