MMsINC Database Search


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MMsINC code: MMs02433575

Type: Neutral
Formula: C₁₃H₁₄O₃

SMILES:

OC(=O)CCC1CC1C(=O)c1ccccc1

InChI:

InChI=1/C13H14O3/c14-12(15)7-6-10-8-11(10)13(16)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.139 kcal/mol

Physical Properties
Molecular Weight: 218.252 g/mol	logS: -1.95274	SlogP: 2.3702	Reactive groups: 0

Topological Properties
Globularity: 0.066568	Sterimol/B1: 2.67127	Sterimol/B2: 3.11699	Sterimol/B3: 4.22998
Sterimol/B4: 4.93001	Sterimol/L: 15.2714

Surface and Volume Properties
Accessible surface: 457.087	Positive charged surface: 264.663	Negative charged surface: 192.424	Volume: 219
Hydrophobic surface: 309.506	Hydrophilic surface: 147.581

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02433576
NCID-ZINC05051921