MMsINC Database Search


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MMsINC code: MMs02287769

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O=C/1c2c(C\C\1=C\c1ccc(cc1C(O)=O)C)c(cc(c2)C)C

InChI:

InChI=1/C20H18O3/c1-11-4-5-14(17(7-11)20(22)23)9-15-10-16-13(3)6-12(2)8-18(16)19(15)21/h4-9H,10H2,1-3H3,(H,22,23)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0703 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.54813	SlogP: 4.13243	Reactive groups: 1

Topological Properties
Globularity: 0.049094	Sterimol/B1: 2.92409	Sterimol/B2: 2.94259	Sterimol/B3: 3.61517
Sterimol/B4: 6.89373	Sterimol/L: 15.5337

Surface and Volume Properties
Accessible surface: 563.489	Positive charged surface: 347.201	Negative charged surface: 216.288	Volume: 301.625
Hydrophobic surface: 453.843	Hydrophilic surface: 109.646

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

MMs02287770
NCID-ZINC01647245