MMsINC Database Search


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MMsINC code: MMs02369827

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

OC(=O)CCC(=O)c1cc2CC(Cc2cc1)C

InChI:

InChI=1/C14H16O3/c1-9-6-10-2-3-11(8-12(10)7-9)13(15)4-5-14(16)17/h2-3,8-9H,4-7H2,1H3,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7415 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -3.32571	SlogP: 2.46874	Reactive groups: 0

Topological Properties
Globularity: 0.0206816	Sterimol/B1: 2.56293	Sterimol/B2: 3.28338	Sterimol/B3: 3.43155
Sterimol/B4: 4.54566	Sterimol/L: 16.5555

Surface and Volume Properties
Accessible surface: 461.252	Positive charged surface: 302.306	Negative charged surface: 158.946	Volume: 231.125
Hydrophobic surface: 310.722	Hydrophilic surface: 150.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02369828
NCID-ZINC01766305