MMsINC Database Search


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MMsINC code: MMs00446557

Type: Tautomer
Formula: C₁₉H₁₄O₃

SMILES:

OC=1C=2c3c(cccc3CCC=2O)C(=O)C=1c1ccccc1

InChI:

InChI=1/C19H14O3/c20-14-10-9-12-7-4-8-13-15(12)17(14)19(22)16(18(13)21)11-5-2-1-3-6-11/h1-8,20,22H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2751 kcal/mol

Physical Properties
Molecular Weight: 290.318 g/mol	logS: -4.02486	SlogP: 4.06747	Reactive groups: 1

Topological Properties
Globularity: 0.0632974	Sterimol/B1: 3.39746	Sterimol/B2: 3.46813	Sterimol/B3: 5.28992
Sterimol/B4: 5.29918	Sterimol/L: 14.3262

Surface and Volume Properties
Accessible surface: 501.046	Positive charged surface: 290.221	Negative charged surface: 210.825	Volume: 271.375
Hydrophobic surface: 407.569	Hydrophilic surface: 93.477

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00446556
AURORAFEINCHEMIE-ZINC00343942