MMsINC Database Search


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MMsINC code: MMs02410328

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(NCCC(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1907 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -3.54014	SlogP: 2.5586	Reactive groups: 1

Topological Properties
Globularity: 0.0109168	Sterimol/B1: 2.30015	Sterimol/B2: 2.45522	Sterimol/B3: 4.05624
Sterimol/B4: 7.22355	Sterimol/L: 16.1803

Surface and Volume Properties
Accessible surface: 541.278	Positive charged surface: 317.939	Negative charged surface: 223.339	Volume: 284.125
Hydrophobic surface: 392.863	Hydrophilic surface: 148.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.