MMsINC Database Search


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MMsINC code: MMs02338120

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

OC(C(O)=O)(c1cc(cc(c1)C)C)c1ccccc1

InChI:

InChI=1/C16H16O3/c1-11-8-12(2)10-14(9-11)16(19,15(17)18)13-6-4-3-5-7-13/h3-10,19H,1-2H3,(H,17,18)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.546 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.86748	SlogP: 2.93544	Reactive groups: 0

Topological Properties
Globularity: 0.254324	Sterimol/B1: 2.52398	Sterimol/B2: 3.06631	Sterimol/B3: 5.69055
Sterimol/B4: 6.57374	Sterimol/L: 12.6753

Surface and Volume Properties
Accessible surface: 475.32	Positive charged surface: 268.777	Negative charged surface: 206.542	Volume: 251.625
Hydrophobic surface: 371.615	Hydrophilic surface: 103.705

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02338121
NCID-ZINC01710973