MMsINC Database Search


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MMsINC code: MMs01511509

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

o1c2c(cc1C(Oc1cc(C)c(cc1)C)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6595 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -6.04503	SlogP: 4.26884	Reactive groups: 0

Topological Properties
Globularity: 0.042114	Sterimol/B1: 3.03852	Sterimol/B2: 3.0779	Sterimol/B3: 3.46077
Sterimol/B4: 4.65667	Sterimol/L: 16.8257

Surface and Volume Properties
Accessible surface: 513.68	Positive charged surface: 284.529	Negative charged surface: 223.015	Volume: 259.25
Hydrophobic surface: 464.225	Hydrophilic surface: 49.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.