MMsINC Database Search


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MMsINC code: MMs00834631

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

Oc1cc(O)ccc1C(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H14O3/c19-14-8-9-16(18(21)11-14)17(20)10-13-6-3-5-12-4-1-2-7-15(12)13/h1-9,11,19,21H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2257 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -4.67314	SlogP: 3.67637	Reactive groups: 0

Topological Properties
Globularity: 0.102912	Sterimol/B1: 2.72338	Sterimol/B2: 3.86686	Sterimol/B3: 4.14941
Sterimol/B4: 7.21802	Sterimol/L: 15.1036

Surface and Volume Properties
Accessible surface: 505.199	Positive charged surface: 277.983	Negative charged surface: 218.374	Volume: 267.125
Hydrophobic surface: 393.22	Hydrophilic surface: 111.979

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: no related molecules available.