MMsINC Database Search


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MMsINC code: MMs02453792

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)=21.583 kcal/mol

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

Topological Properties
Globularity: 0.0309109	Sterimol/B1: 2.25077	Sterimol/B2: 2.73854	Sterimol/B3: 3.22839
Sterimol/B4: 8.35287	Sterimol/L: 21.3271

Surface and Volume Properties
Accessible surface: 643.048	Positive charged surface: 511.128	Negative charged surface: 131.921	Volume: 331.125
Hydrophobic surface: 482.992	Hydrophilic surface: 160.056

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

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Ions/Tautomers related molecules

MMs02453793
NCID-ZINC05341498