MMsINC Database Search


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MMsINC code: MMs03452660

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

O1C2C1c1c(cc3c(c4c(cc3)cccc4)c1)C(O)C2O

InChI:

InChI=1/C18H14O3/c19-15-13-7-10-6-5-9-3-1-2-4-11(9)12(10)8-14(13)17-18(21-17)16(15)20/h1-8,15-20H/t15-,16+,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4025 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -5.123	SlogP: 3.0318	Reactive groups: 1

Topological Properties
Globularity: 0.0223806	Sterimol/B1: 2.93672	Sterimol/B2: 3.20924	Sterimol/B3: 3.78343
Sterimol/B4: 5.52649	Sterimol/L: 14.8331

Surface and Volume Properties
Accessible surface: 475.435	Positive charged surface: 250.96	Negative charged surface: 202.333	Volume: 259.875
Hydrophobic surface: 370.46	Hydrophilic surface: 104.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.