MMsINC Database Search


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MMsINC code: MMs02254854

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1C(C(N(C(OCC)=O)C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H17NO4/c1-2-22-17(20)19-15(13-9-5-3-6-10-13)16(23-18(19)21)14-11-7-4-8-12-14/h3-12,15-16H,2H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1387 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.20992	SlogP: 4.2687	Reactive groups: 0

Topological Properties
Globularity: 0.10213	Sterimol/B1: 3.11415	Sterimol/B2: 3.2124	Sterimol/B3: 3.88917
Sterimol/B4: 9.09635	Sterimol/L: 14.8951

Surface and Volume Properties
Accessible surface: 554.683	Positive charged surface: 323.443	Negative charged surface: 231.241	Volume: 297.5
Hydrophobic surface: 455.38	Hydrophilic surface: 99.303

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.