MMsINC Database Search


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MMsINC code: MMs02436837

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

OC1(C(=O)c2c(cccc2)C1=O)c1n2c(c(c1)C)C(O)CC2

InChI:

InChI=1/C17H15NO4/c1-9-8-13(18-7-6-12(19)14(9)18)17(22)15(20)10-4-2-3-5-11(10)16(17)21/h2-5,8,12,19,22H,6-7H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1763 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -2.63407	SlogP: 2.17382	Reactive groups: 0

Topological Properties
Globularity: 0.101118	Sterimol/B1: 2.10706	Sterimol/B2: 4.01379	Sterimol/B3: 4.208
Sterimol/B4: 7.39088	Sterimol/L: 14.6589

Surface and Volume Properties
Accessible surface: 515.954	Positive charged surface: 308.541	Negative charged surface: 207.413	Volume: 272
Hydrophobic surface: 365.177	Hydrophilic surface: 150.777

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