MMsINC Database Search


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MMsINC code: MMs00433325

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

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

InChI:

InChI=1/C16H13NO4/c18-8-7-17-11-5-6-12(19)14-13(11)15(20)9-3-1-2-4-10(9)16(14)21/h1-6,17-19H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.502 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.11697	SlogP: 1.5718	Reactive groups: 0

Topological Properties
Globularity: 0.0165133	Sterimol/B1: 2.47867	Sterimol/B2: 2.49924	Sterimol/B3: 2.81242
Sterimol/B4: 8.25342	Sterimol/L: 14.2905

Surface and Volume Properties
Accessible surface: 491.472	Positive charged surface: 316.912	Negative charged surface: 174.56	Volume: 255.5
Hydrophobic surface: 332.627	Hydrophilic surface: 158.845

Pharmacophoric Properties
Hydrogen bond donors: 3	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.