MMsINC Database Search


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MMsINC code: MMs01898510

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

OC(=O)Cc1cc2c3cc(ccc3n(c2cc1)C)CC(O)=O

InChI:

InChI=1/C17H15NO4/c1-18-14-4-2-10(8-16(19)20)6-12(14)13-7-11(9-17(21)22)3-5-15(13)18/h2-7H,8-9H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5084 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.47721	SlogP: 2.94484	Reactive groups: 0

Topological Properties
Globularity: 0.0574381	Sterimol/B1: 1.969	Sterimol/B2: 3.39164	Sterimol/B3: 3.39647
Sterimol/B4: 8.48042	Sterimol/L: 14.6257

Surface and Volume Properties
Accessible surface: 528.651	Positive charged surface: 328.234	Negative charged surface: 189.02	Volume: 275.5
Hydrophobic surface: 340.845	Hydrophilic surface: 187.806

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01898511
IBS-ZINC04817381