MMsINC Database Search


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MMsINC code: MMs00570880

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O(Cc1ccccc1C(O)=O)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C18H20O3/c1-12(2)15-9-8-13(3)10-17(15)21-11-14-6-4-5-7-16(14)18(19)20/h4-10,12H,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4111 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -4.83739	SlogP: 4.66202	Reactive groups: 0

Topological Properties
Globularity: 0.0500249	Sterimol/B1: 1.969	Sterimol/B2: 3.61639	Sterimol/B3: 3.63223
Sterimol/B4: 8.89796	Sterimol/L: 13.4066

Surface and Volume Properties
Accessible surface: 546.193	Positive charged surface: 331.17	Negative charged surface: 215.023	Volume: 293.125
Hydrophobic surface: 420.862	Hydrophilic surface: 125.331

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

MMs00570881
CHEMBLOCK-ZINC04698416