MMsINC Database Search


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MMsINC code: MMs02207459

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

OC(=O)C1CC2CC1(C=C2)CC(O)=O

InChI:

InChI=1/C10H12O4/c11-8(12)5-10-2-1-6(4-10)3-7(10)9(13)14/h1-2,6-7H,3-5H2,(H,11,12)(H,13,14)/t6-,7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1016 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -0.44208	SlogP: 1.1281	Reactive groups: 0

Topological Properties
Globularity: 0.270473	Sterimol/B1: 2.70479	Sterimol/B2: 3.60285	Sterimol/B3: 4.41399
Sterimol/B4: 4.904	Sterimol/L: 10.6461

Surface and Volume Properties
Accessible surface: 365.106	Positive charged surface: 247.315	Negative charged surface: 117.791	Volume: 177.5
Hydrophobic surface: 183.297	Hydrophilic surface: 181.809

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules

MMs02207460
NANOSIN-ZINC04428143