MMsINC Database Search


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MMsINC code: MMs02671645

Type: Ionized
Formula: C₁₈H₁₇O₃-

SMILES:

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

InChI:

InChI=1/C18H18O3/c1-12-3-7-14(8-4-12)16(18(20)21)11-17(19)15-9-5-13(2)6-10-15/h3-10,16H,11H2,1-2H3,(H,20,21)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9332 kcal/mol

Physical Properties
Molecular Weight: 281.331 g/mol	logS: -4.47977	SlogP: 2.40994	Reactive groups: 0

Topological Properties
Globularity: 0.0475539	Sterimol/B1: 2.57303	Sterimol/B2: 3.03225	Sterimol/B3: 4.05563
Sterimol/B4: 5.76057	Sterimol/L: 16.8201

Surface and Volume Properties
Accessible surface: 540.174	Positive charged surface: 287.178	Negative charged surface: 252.996	Volume: 287
Hydrophobic surface: 444.371	Hydrophilic surface: 95.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02671644
PUBCHEM-ZINC00390417