MMsINC Database Search


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MMsINC code: MMs01585138

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

o1cccc1C(OC(C(=O)c1c2c([nH]c1C)cccc2)C)=O

InChI:

InChI=1/C17H15NO4/c1-10-15(12-6-3-4-7-13(12)18-10)16(19)11(2)22-17(20)14-8-5-9-21-14/h3-9,11,18H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0362 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.54793	SlogP: 3.49752	Reactive groups: 0

Topological Properties
Globularity: 0.0527815	Sterimol/B1: 2.27599	Sterimol/B2: 3.51571	Sterimol/B3: 3.65514
Sterimol/B4: 7.53009	Sterimol/L: 17.101

Surface and Volume Properties
Accessible surface: 539.258	Positive charged surface: 270.917	Negative charged surface: 264.571	Volume: 282
Hydrophobic surface: 419.092	Hydrophilic surface: 120.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.