MMsINC Database Search


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MMsINC code: MMs00830786

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(CC(=O)NC(Cc1ccccc1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C18H19NO4/c1-13-7-9-15(10-8-13)23-12-17(20)19-16(18(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2272 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -4.16741	SlogP: 0.85119	Reactive groups: 0

Topological Properties
Globularity: 0.0609511	Sterimol/B1: 3.41129	Sterimol/B2: 3.63146	Sterimol/B3: 5.56731
Sterimol/B4: 6.07265	Sterimol/L: 15.5769

Surface and Volume Properties
Accessible surface: 585.156	Positive charged surface: 327.821	Negative charged surface: 257.335	Volume: 305
Hydrophobic surface: 464.698	Hydrophilic surface: 120.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00830785
CHEMDIV-ZINC00073853