MMsINC Database Search


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MMsINC code: MMs02470868

Type: Neutral
Formula: C₁₉H₁₈O₃

SMILES:

O=C1c2c(CC1Cc1cc(ccc1C(O)=O)C)c(ccc2)C

InChI:

InChI=1/C19H18O3/c1-11-6-7-15(19(21)22)13(8-11)9-14-10-17-12(2)4-3-5-16(17)18(14)20/h3-8,14H,9-10H2,1-2H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2529 kcal/mol

Physical Properties
Molecular Weight: 294.35 g/mol	logS: -4.37675	SlogP: 3.59928	Reactive groups: 0

Topological Properties
Globularity: 0.0587258	Sterimol/B1: 2.16788	Sterimol/B2: 2.624	Sterimol/B3: 3.59568
Sterimol/B4: 8.49508	Sterimol/L: 14.2848

Surface and Volume Properties
Accessible surface: 525.113	Positive charged surface: 317.601	Negative charged surface: 207.512	Volume: 293.25
Hydrophobic surface: 426.726	Hydrophilic surface: 98.387

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02470869
NCID-ZINC05538034