MMsINC Database Search


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MMsINC code: MMs02099579

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O1c2c(cc(cc2)C)C(=O)c2cc(C(OC)=O)c(nc12)CC

InChI:

InChI=1/C17H15NO4/c1-4-13-10(17(20)21-3)8-12-15(19)11-7-9(2)5-6-14(11)22-16(12)18-13/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0819 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -4.43057	SlogP: 3.07569	Reactive groups: 0

Topological Properties
Globularity: 0.0207869	Sterimol/B1: 2.09489	Sterimol/B2: 2.12095	Sterimol/B3: 3.43428
Sterimol/B4: 7.66698	Sterimol/L: 15.7277

Surface and Volume Properties
Accessible surface: 530.814	Positive charged surface: 353.259	Negative charged surface: 177.555	Volume: 277.375
Hydrophobic surface: 424.755	Hydrophilic surface: 106.059

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.