MMsINC Database Search


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MMsINC code: MMs02300674

Type: Neutral
Formula: C₉H₁₂O₄

SMILES:

OC(=O)C(CC(O)=O)C1CCC=C1

InChI:

InChI=1/C9H12O4/c10-8(11)5-7(9(12)13)6-3-1-2-4-6/h1,3,6-7H,2,4-5H2,(H,10,11)(H,12,13)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4819 kcal/mol

Physical Properties
Molecular Weight: 184.191 g/mol	logS: -0.34235	SlogP: 1.1281	Reactive groups: 0

Topological Properties
Globularity: 0.0888954	Sterimol/B1: 2.71258	Sterimol/B2: 3.21961	Sterimol/B3: 3.89883
Sterimol/B4: 4.10553	Sterimol/L: 11.2477

Surface and Volume Properties
Accessible surface: 362.147	Positive charged surface: 238.863	Negative charged surface: 123.284	Volume: 167.875
Hydrophobic surface: 171.63	Hydrophilic surface: 190.517

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

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Ions/Tautomers related molecules

MMs02300675
NCID-ZINC01664426