MMsINC Database Search


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MMsINC code: MMs01508808

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H15NO4/c1-22-18(21)12-6-8-14(9-7-12)23-17(20)10-13-11-19-16-5-3-2-4-15(13)16/h2-9,11,19H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9945 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.23204	SlogP: 3.10257	Reactive groups: 0

Topological Properties
Globularity: 0.074717	Sterimol/B1: 2.82943	Sterimol/B2: 3.51314	Sterimol/B3: 4.67362
Sterimol/B4: 5.82527	Sterimol/L: 17.0948

Surface and Volume Properties
Accessible surface: 568.925	Positive charged surface: 355.467	Negative charged surface: 210.547	Volume: 292.625
Hydrophobic surface: 454.738	Hydrophilic surface: 114.187

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.