MMsINC Database Search


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MMsINC code: MMs02286774

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1C(c2c(ccc(c2)C)C1=O)C1Cc2c(cccc2C)C1=O

InChI:

InChI=1/C19H16O3/c1-10-6-7-13-15(8-10)18(22-19(13)21)16-9-14-11(2)4-3-5-12(14)17(16)20/h3-8,16,18H,9H2,1-2H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2542 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -4.87645	SlogP: 3.66561	Reactive groups: 0

Topological Properties
Globularity: 0.113101	Sterimol/B1: 2.32383	Sterimol/B2: 3.11299	Sterimol/B3: 5.10574
Sterimol/B4: 6.00662	Sterimol/L: 14.6431

Surface and Volume Properties
Accessible surface: 512.313	Positive charged surface: 292.588	Negative charged surface: 219.725	Volume: 282.625
Hydrophobic surface: 429.608	Hydrophilic surface: 82.705

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

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.