MMsINC Database Search


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MMsINC code: MMs03540791

Type: Neutral
Formula: C₂₀H₁₄O₃

SMILES:

OC1C(O)c2c(CC1=O)c1c3c4c(cc1)cccc4ccc3c2

InChI:

InChI=1/C20H14O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,19-20,22-23H,9H2/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1629 kcal/mol

Physical Properties
Molecular Weight: 302.329 g/mol	logS: -6.55372	SlogP: 3.19897	Reactive groups: 0

Topological Properties
Globularity: 0.0393827	Sterimol/B1: 3.24929	Sterimol/B2: 3.5228	Sterimol/B3: 4.3676
Sterimol/B4: 5.69719	Sterimol/L: 14.2589

Surface and Volume Properties
Accessible surface: 492.326	Positive charged surface: 253.486	Negative charged surface: 205.626	Volume: 279.625
Hydrophobic surface: 363.986	Hydrophilic surface: 128.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.