MMsINC Database Search


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MMsINC code: MMs01736559

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

o1c2c(cc(OC)cc2)c(C(=O)c2ccccc2)c1C

InChI:

InChI=1/C17H14O3/c1-11-16(17(18)12-6-4-3-5-7-12)14-10-13(19-2)8-9-15(14)20-11/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5829 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.26679	SlogP: 3.98082	Reactive groups: 0

Topological Properties
Globularity: 0.112934	Sterimol/B1: 2.51765	Sterimol/B2: 4.14065	Sterimol/B3: 4.23462
Sterimol/B4: 7.7889	Sterimol/L: 13.4674

Surface and Volume Properties
Accessible surface: 500.192	Positive charged surface: 292.184	Negative charged surface: 205.675	Volume: 259.125
Hydrophobic surface: 448.647	Hydrophilic surface: 51.545

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.