MMsINC Database Search


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MMsINC code: MMs02431619

Type: Neutral
Formula: C₉H₁₂O₅

SMILES:

OC1C2CC(C1)C(C(O)=O)C2C(O)=O

InChI:

InChI=1/C9H12O5/c10-5-2-3-1-4(5)7(9(13)14)6(3)8(11)12/h3-7,10H,1-2H2,(H,11,12)(H,13,14)/t3-,4+,5+,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2106 kcal/mol

Physical Properties
Molecular Weight: 200.19 g/mol	logS: 0.25348	SlogP: -0.2113	Reactive groups: 0

Topological Properties
Globularity: 0.564215	Sterimol/B1: 2.55528	Sterimol/B2: 3.50042	Sterimol/B3: 4.69582
Sterimol/B4: 5.06172	Sterimol/L: 8.77459

Surface and Volume Properties
Accessible surface: 350.577	Positive charged surface: 244.272	Negative charged surface: 106.305	Volume: 167.5
Hydrophobic surface: 158.064	Hydrophilic surface: 192.513

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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

MMs02431620
NCID-ZINC05046133