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MMsINC code: MMs00522267

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(Cc1ccccc1C(O)=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C16H16O3/c1-11-7-8-14(9-12(11)2)19-10-13-5-3-4-6-15(13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5491 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.1204	SlogP: 3.84704	Reactive groups: 0

Topological Properties
Globularity: 0.0092653	Sterimol/B1: 2.38184	Sterimol/B2: 2.51224	Sterimol/B3: 3.84636
Sterimol/B4: 5.97101	Sterimol/L: 14.7778

Surface and Volume Properties
Accessible surface: 494.989	Positive charged surface: 288.594	Negative charged surface: 206.395	Volume: 255.625
Hydrophobic surface: 409.995	Hydrophilic surface: 84.994

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

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

MMs00522268
CHEMBLOCK-ZINC01428306