MMsINC Database Search


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MMsINC code: MMs03383911

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(cccc2)C(O)=C(c2cccc(C)c2C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.976 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.17041	SlogP: 3.64874	Reactive groups: 0

Topological Properties
Globularity: 0.128223	Sterimol/B1: 2.57811	Sterimol/B2: 3.67428	Sterimol/B3: 4.741
Sterimol/B4: 6.03644	Sterimol/L: 14.5727

Surface and Volume Properties
Accessible surface: 481.772	Positive charged surface: 261.127	Negative charged surface: 220.645	Volume: 257.25
Hydrophobic surface: 402.066	Hydrophilic surface: 79.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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.