MMsINC Database Search


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MMsINC code: MMs01404789

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C(=O)c1ccccc1)CC(=O)Nc1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C18H17NO5/c1-2-23-17(21)14-8-10-15(11-9-14)19-16(20)12-24-18(22)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4309 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.47198	SlogP: 2.6588	Reactive groups: 0

Topological Properties
Globularity: 0.0123994	Sterimol/B1: 2.52878	Sterimol/B2: 3.71703	Sterimol/B3: 4.29228
Sterimol/B4: 4.5015	Sterimol/L: 21.6692

Surface and Volume Properties
Accessible surface: 614.323	Positive charged surface: 375.243	Negative charged surface: 239.08	Volume: 307.625
Hydrophobic surface: 469.618	Hydrophilic surface: 144.705

Pharmacophoric Properties
Hydrogen bond donors: 1	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.