MMsINC Database Search


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MMsINC code: MMs02513128

Type: Neutral
Formula: C₁₄H₁₆O₄

SMILES:

OC(=O)C1CCc2c1cc(cc2)CCCC(O)=O

InChI:

InChI=1/C14H16O4/c15-13(16)3-1-2-9-4-5-10-6-7-11(14(17)18)12(10)8-9/h4-5,8,11H,1-3,6-7H2,(H,15,16)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3483 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -2.41741	SlogP: 2.20824	Reactive groups: 0

Topological Properties
Globularity: 0.0732069	Sterimol/B1: 2.64691	Sterimol/B2: 2.93533	Sterimol/B3: 4.39011
Sterimol/B4: 6.85335	Sterimol/L: 14.5529

Surface and Volume Properties
Accessible surface: 480.36	Positive charged surface: 313.91	Negative charged surface: 166.45	Volume: 237.25
Hydrophobic surface: 296.577	Hydrophilic surface: 183.783

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

MMs02513129
NCID-ZINC05955516