MMsINC Database Search


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MMsINC code: MMs00590940

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O1C=C(C(=O)c2cc(CC)c(O)cc12)c1ccc(OC)cc1

InChI:

InChI=1/C18H16O4/c1-3-11-8-14-17(9-16(11)19)22-10-15(18(14)20)12-4-6-13(21-2)7-5-12/h4-10,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4219 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.6234	SlogP: 3.57937	Reactive groups: 1

Topological Properties
Globularity: 0.0280425	Sterimol/B1: 2.17576	Sterimol/B2: 2.38202	Sterimol/B3: 3.41339
Sterimol/B4: 6.23899	Sterimol/L: 17.1958

Surface and Volume Properties
Accessible surface: 533.187	Positive charged surface: 332.239	Negative charged surface: 200.947	Volume: 284
Hydrophobic surface: 433.289	Hydrophilic surface: 99.898

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.