MMsINC Database Search


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MMsINC code: MMs02338122

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

OC(C(O)=O)(c1cc(C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C16H16O3/c1-11-8-9-14(10-12(11)2)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)=111.004 kcal/mol

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

Topological Properties
Globularity: 0.2394	Sterimol/B1: 3.16182	Sterimol/B2: 4.30887	Sterimol/B3: 4.42837
Sterimol/B4: 5.91527	Sterimol/L: 12.4604

Surface and Volume Properties
Accessible surface: 473.526	Positive charged surface: 258.576	Negative charged surface: 214.95	Volume: 250.125
Hydrophobic surface: 372.028	Hydrophilic surface: 101.498

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

MMs02338123
NCID-ZINC01710974