MMsINC Database Search


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MMsINC code: MMs03147282

Type: Neutral
Formula: C₁₉H₁₄O₅

SMILES:

OC1(CC(=O)c2c3c(ccc2C1)C(=O)c1c(cccc1O)C3=O)C

InChI:

InChI=1/C19H14O5/c1-19(24)7-9-5-6-11-16(14(9)13(21)8-19)18(23)10-3-2-4-12(20)15(10)17(11)22/h2-6,20,24H,7-8H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.885 kcal/mol

Physical Properties
Molecular Weight: 322.316 g/mol	logS: -4.01842	SlogP: 2.04747	Reactive groups: 0

Topological Properties
Globularity: 0.0429703	Sterimol/B1: 2.04768	Sterimol/B2: 3.96114	Sterimol/B3: 4.75415
Sterimol/B4: 5.54658	Sterimol/L: 15.0273

Surface and Volume Properties
Accessible surface: 493.251	Positive charged surface: 295.435	Negative charged surface: 197.816	Volume: 283.125
Hydrophobic surface: 318.691	Hydrophilic surface: 174.56

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.